Function header for structural formula calculations. Source code is available on Github.
Table of Contents
Aluminosilicate > AlSil. (SF, 5-Ox. basis)
-
XMapTools External Function: structural formula of aluminosilicates
++08.2021 Compatibility with XMapTools 4
- version without loop & all Fe as Fe2O3
5 Oxygen-basis
P. Lanari - Last update 13.08.2021
Find out more at https://xmaptools.ch
Amphibole > CaAmp (SF, 23-Ox. basis)
-
XMapTools External Function: structural formula of Ca-amphibole
++08.2021 Compatibility with XMapTools 4
- Fe2O3 added as possible input
++07.2019
- Ti ordered onto M2 (Raase 1974)
------------------------------------------------------------------------------
End-member T1(4) T2(2) M2(2) M13(2) M4(2) A(1)
------------------------------------------------------------------------------
Glaucophane (Gln) Si,Si,Si,Si Si,Si,Si,Si Al,Al Mg,Mg,Mg Na,Na V
Tremolite (Tr) Si,Si,Si,Si Si,Si,Si,Si Mg,Mg Mg,Mg,Mg Ca,Ca V
F-tremolite (Ftr) Si,Si,Si,Si Si,Si,Si,Si Fe,Fe Fe,Fe,Fe Ca,Ca V
Tschermakite (Ts) Si,Si,Si,Si Si,Si,Al,Al Al,Al Mg,Mg,Mg Ca,Ca V
Pargasite (Prg) Si,Si,Si,Si Si,Si,Al,Al Mg,Al Mg,Mg,Mg Ca,Ca Na
------------------------------------------------------------------------------
Other: Ti Mn
------------------------------------------------------------------------------
23 Oxygen-basis
P. Lanari - Last update 20.08.2021
Find out more at https://xmaptools.ch
Amphibole > CaAmp_Fe3+ (SF, 23-Ox. basis)
-
XMapTools External Function: structural formula of Ca-amphibole
++08.2021 Compatibility with XMapTools 4
- Fe2O3 added as possible input
++07.2019
- Ti ordered onto M2 (Raase 1974)
23 Oxygen-basis
P. Lanari - Last update 16.09.2021 *** NOT TESTED ***
Find out more at https://xmaptools.ch
Biotite > Bt+ (SF, 11-Ox. basis)
-
XMapTools External Function: structural formula of biotite
++01.2021 Compatibility with XMapTools 4
- Fe2O3 added as possible input
++03.2020 New structural formula for biotite (including Ti and Mn EM)
- Ti assumed to be ordered onto M2
- Al assumed to be ordered onto M1
- Mn added (ordered onto M12)
++11.2015
- End-member proportions based on biotite Al-content
----------------------------------------------------
End-member T1(2) T2(2) M1(1) M2(2) A(1)
----------------------------------------------------
Phlogopite Si,Si Si,Al Mg Mg,Mg K
Annite Si,Si Si,Al Fe Fe,Fe K
Eastonite Si,Si Al,Al Al Mg,Mg K
Siderophyllite Si,Si Al,Al Al Fe,Fe K
Ti-biotite Si,Si Si,Al Mg Ti,Mg K
Mn-biotite Si,Si Si,Al Mn Mn,Mn K
----------------------------------------------------
Not considered:
Muscovite Si,Si Si,Al V Mg,Mg K
----------------------------------------------------
11 Oxygen-basis
P. Lanari - Last update 14.01.2021
Find out more at https://xmaptools.ch
Brucite > Brc (SF, 1-Ox. basis)
-
XMapTools External Function: structural formula of brucite
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
- As2O3 is used instead of As2O5 in XMapTools 3.4.2
1 Oxygen-basis
P. Lanari - Last update 09.09.2021
Find out more at https://xmaptools.ch
Chlorite > Chl (SF, 14-Ox. basis)
-
XMapTools External Function: structural formula of chlorite
++01.2021 Compatibility with XMapTools 4
- Ferri-sudoite added; Trincal & Lanari (2016) Clay Min. 51,675-689
- Fe2O3 added as possible input
-----------------------------------------------------------------
End-member T1(2) T2(2) M1(1) M2-M3(4) M4(1)
-----------------------------------------------------------------
Amesite (Ame) Si,Si Al,Al Al Mg,Mg,Mg,Mg Al
Fe-Amesite (fAme) Si,Si Al,Al Al Fe,Fe,Fe,Fe Al
Chlinochlore (Clc) Si,Si Si,Al Mg Mg,Mg,Mg,Mg Al
Daphnite (Dph) Si,Si Si,Al Fe Fe,Fe,Fe,Fe Al
Sudoite (Sud) Si,Si Si,Al V Mg,Mg,Al,Al Al
FerriSudoite (fSud) Si,Si Si,Al V Mg,Mg,Fe,Fe Al
AlfreeChl (afchl) Si,Si Si,Si Mg Mg,Mg,Mg,Mg Mg
-----------------------------------------------------------------
14 Oxygen-basis
1 Input: XFe3 = Fe3/(Fe2+Fe3);
P. Lanari - Last update 20.01.2021
Find out more at https://xmaptools.ch
Chloritoid > Ctd (SF, 12-Ox. basis)
-
XMapTools External Function: structural formula of chloritoid
++01.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
-------------------------------------------------------------
End-member T1(2) T2(3) M1(1) M2(2)
-------------------------------------------------------------
Mg-chloritoid (Ctd) Si,Si Al,Al,Al Al Mg,Mg
Fe-chloritoid (fCtd) Si,Si Al,Al,Al Al Fe,Fe
Mn-chloritoid (mCtd) Si,Si Al,Al,Al Al Mn,Mn
-------------------------------------------------------------
12 Oxygen-basis
P. Lanari - Last update 20.01.2021
Find out more at https://xmaptools.ch
Chromite > Chr (SF, 32-Ox. basis)
-
XMapTools External Function: structural formula of chromite
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
- Fe3+ estimated using Droop (1987)
----------------------------------------------
End-member X(1) Y(2)
----------------------------------------------
----------------------------------------------
32 Oxygen-basis
A. Hauteville & P. Lanari - Last update 28.10.2021 *** NOT TESTED IN THIS VERSION ***
Find out more at https://xmaptools.ch
Clinopyroxene > Cpx (SF, 6-Ox. basis)
-
XMapTools External Function: structural formula of clinopyroxene
++01.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
---------------------------------------------
End-member T1(2) M1(1) M2(1)
---------------------------------------------
Jadeite (Jd) Si,Si Al Na
Diopside (Di) Si,Si Mg Ca
Hedenbergite (Hd) Si,Si Fe Ca
Ca-Tschermak (Cats) Si,Al Al Ca
---------------------------------------------
6 Oxygen-basis
P. Lanari - Last update 26.01.2021
Find out more at https://xmaptools.ch
Clinopyroxene > Cpx_Fe3+ (SF, 6-Ox. basis)
-
XMapTools External Function: structural formula of clinopyroxene
++01.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
---------------------------------------------
End-member T1(2) M1(1) M2(1)
---------------------------------------------
Jadeite (Jd) Si,Si Al Na
Diopside (Di) Si,Si Mg Ca
Hedenbergite (Hd) Si,Si Fe2 Ca
Ca-Tschermak (Cats) Si,Al Al Ca
Acmite (Acm) Si,Si Fe3 Na
---------------------------------------------
6 Oxygen-basis
P. Lanari - Last update 26.01.2021
Find out more at https://xmaptools.ch
Cordierite > Crd (SF, 18-Ox. basis)
-
XMapTools External Function: structural formula of cordierite
++08.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
-------------------------------------------------------------
End-member T1(2) T2(3) M1(2)
-------------------------------------------------------------
Mg-Cordierite (Crd) Si,Si,Si,Si,Si Al,Al,Al,Al Mg,Mg
Fe-Cordierite (fCrd) Si,Si,Si,Si,Si Al,Al,Al,Al Fe,Fe
Mn-Cordierite (mCrd) Si,Si,Si,Si,Si Al,Al,Al,Al Mn,Mn
-------------------------------------------------------------
18 Oxygen-basis
P. Lanari - Last update 13.08.2021
Find out more at https://xmaptools.ch
Epidote > Ep (SF, 12.5-Ox. basis)
-
XMapTools External Function: structural formula of epidote
++03.2022 Minor update
- Fix an issue in the end-member proportion calculation; Add Xsum
++01.2021 Compatibility with XMapTools 4
- version without loop & all iron as Fe3+
-------------------------------------------------------------
End-member T1(3) M1(1) M2(1) M3(1) A1(2)
-------------------------------------------------------------
Epidote (Ep) Si,Si,Si Al Al Fe Ca,Ca
Fe-epidote (fEp) Si,Si,Si Fe Al Fe Ca,Ca
Zoisite (Zo) Si,Si,Si Al Al Al Ca,Ca
Mn-epidote (mEp) Si,Si,Si Al Al Mn Ca,Ca
-------------------------------------------------------------
12.5 Oxygen-basis
P. Lanari - Last update 26.01.2021
Find out more at https://xmaptools.ch
Feldspar > Fsp (SF, 8-Ox. basis)
-
XMapTools External Function: structural formula of feldspar
++01.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
-----------------------------------------
End-member T1(2) T2(2) M1(1)
-----------------------------------------
Albite (Ab) Si,Si Si,Al Na
Anorthite (An) Si,Si Al,Al Ca
Sanidine (Sn) Si,Si Si,Al K
-----------------------------------------
8 Oxygen-basis
P. Lanari - Last update 14.01.2021
Find out more at https://xmaptools.ch
Magnetite > Mag (SF, 4-Ox./3-cat. basis)
-
XMapTools External Function: structural formula of magnetite
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
Normalized to 3 cations (assuming 4 oxygen)
P. Lanari & F. Piccoli - Last update 16.09.2021
Find out more at https://xmaptools.ch
Garnet > Grt (SF, 12-Ox. basis)
-
XMapTools External Function: structural formula of garnet
++01.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
-----------------------------------------------
End-member X(3) Y(2) O/T(3)
-----------------------------------------------
Almandine (Alm) Fe,Fe,Fe Al,Al (SiO4)3
Pyrope (Prp) Mg,Mg,Mg Al,Al (SiO4)3
Grossular (Grs) Ca,Ca,Ca Al,Al (SiO4)3
Spessartine (Sps) Mn,Mn,Mn Al,Al (SiO4)3
-----------------------------------------------
12 Oxygen-basis
P. Lanari - Last update 14.01.2021
Find out more at https://xmaptools.ch
Garnet > Grt_Fe3+ (SF, 12-Ox. basis)
-
XMapTools External Function: structural formula of garnet
++09.2021 Improvement in Fe3+ calculation
- Method of Droop (1987) implemented
++01.2021 Compatibility with XMapTools 4
- Version without loop
-----------------------------------------------
End-member X(3) Y(2) O/T(3)
-----------------------------------------------
Almandine (Alm) Fe,Fe,Fe Al,Al (SiO4)3
Pyrope (Prp) Mg,Mg,Mg Al,Al (SiO4)3
Grossular (Grs) Ca,Ca,Ca Al,Al (SiO4)3
Spessartine (Sps) Mn,Mn,Mn Al,Al (SiO4)3
Andradite (and) Ca,Ca,Ca Fe,Fe (SiO4)3
-----------------------------------------------
12 Oxygen-basis
P. Lanari - Last update 14.01.2021
Find out more at https://xmaptools.ch
Ilmenite > Ilm (SF, 3-Ox. basis)
-
XMapTools External Function: structural formula of ilmenite
++09.2022
- Approximation of Fe3+ and Fe2+; works fine with Ca-Na-K ignored
++08.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
------------------------------------
End-member
------------------------------------
Ilmenite (Ilm) Fe(1)Ti(1)O(3)
Mn-Ilmenite (mIlm) Mn(1)Ti(1)O(3)
Hematite (Hem) Fe(2)O(3)
------------------------------------
3 Oxygen-basis
P. Lanari - Last update 02.09.2021
Find out more at https://xmaptools.ch
Olivine > Ol (SF, 4-Ox. basis)
-
XMapTools External Function: structural formula of olivine
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
------------------------------------
End-member
------------------------------------
Forsterite (Fo) Mg(2)Si(1)O(4)
Fayalite (Fa) Fe(2)Si(1)O(4)
Tephroite (Tep) Mn(2)Si(1)O(4)
------------------------------------
4 Oxygen-basis
P. Lanari - Last update 16.09.2021
Find out more at https://xmaptools.ch
Orthopyroxene > Opx (SF, 3-Ox. basis)
-
XMapTools External Function: structural formula of clinopyroxene
++08.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
----------------------------------------
End-member T1(1) M1(1)
----------------------------------------
Enstatite (En) Si,Si Mg,Mg
Ferrosilite (Fs) Si,Si Fe,Fe
Tschermak-px (Mgts) Si,Al Al,Mg
----------------------------------------
3 Oxygen-basis
P. Lanari - Last update 20.08.2021
Find out more at https://xmaptools.ch
Rutile > Rt (SF, 2-Ox. basis)
-
XMapTools External Function: structural formula of rutile
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
2 Oxygen-basis
P. Lanari - Last update 08.09.2021
Find out more at https://xmaptools.ch
Serpentine > Srp (SF, 14-Ox. basis)
-
XMapTools External Function: structural formula of serpentine
++05.2022 Bug fix
- number of oxygen changed from 14.5 to 14
- add ratio_Si_SiFeMg
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
14 Oxygen-basis
P. Lanari - Last update 09.05.2022
Find out more at https://xmaptools.ch
Spinel > Spl (SF, 4-Ox. basis)
-
XMapTools External Function: structural formula of spinel
++09.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
- Fe3+ estimated using Droop (1987)
----------------------------------------------
End-member X(1) Y(2)
----------------------------------------------
-- Al spinels (AlSpinel) --
Hercynite (Hc) Fe(1)Al(2)O(4) *
Spinel (Spl) Mg(1)Al(2)O(4) *
Galaxite (Glx) Mn(1)Al(2)O(4) *
Gahnite (Ghn) Zn(1)Al(2)O(4) *
-- Cr spinels (CrSpinel) --
Chromite (Chr) Fe(1)Cr(2)O(4) *
Magnesiochromite (mChr) Mg(1)Cr(2)O(4) *
Nichromite (Nic) Ni(1)Cr(2)O(4)
-- Fe spinels (FeSpinel) --
Magnesioferrite (Mfr) Mg(1)Fe(2)O(4) *
Magnetite (Mag) Fe(1)Fe(2)O(4) *
Ulvospinel (tSpl) Ti(1)Fe(2)O(4)
Jacobsite (Jac) Mn(1)Fe(2)O(4) *
Franklinite (Frk) Zn(1)Fe(2)O(4) *
Trevorite (Tre) Ni(1)Fe(2)O(4)
-- Olivine spinels (OlSpinel) --
Ringwoodite (Rwd) Si(1)Mg(2)O(4)
----------------------------------------------
* Calculated assuming equipartition of Fe2+/Mg2+/Mn2+/Zn2+/Ni
see code
Not considered in the calculation:
----------------------------------------------
Qandilite (Qnd) Ti(1)Mg(2)O(4)
----------------------------------------------
4 Oxygen-basis
P. Lanari - Last update 09.09.2021 *** NOT TESTED ***
Find out more at https://xmaptools.ch
Staurolite > St (SF, 22-Ox. basis)
-
XMapTools External Function: structural formula of staurolite
++08.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
------------------------------------------------------------------
End-member Z(11) Y(2) X(4)
------------------------------------------------------------------
Staurolite (St) Si(4)Al(7) Al,Al Fe,Fe,Fe,Fe
Mg-Staurolite (Mst) Si(4)Al(7) Al,Al Mg,Mg,Mg,Mg
Mn-Staurolite (MnSt) Si(4)Al(7) Al,Al Mn,Mn,Mn,Mn
------------------------------------------------------------------
24 Oxygen-basis
P. Lanari - Last update 28.10.2021
Find out more at https://xmaptools.ch
White mica > Mica (SF, 11-Ox. basis)
-
XMapTools External Function: structural formula of White mica (generic)
++01.2021 Compatibility with XMapTools 4
- version without loop & Fe2O3 as possible input
-------------------------------------------------------------
End-member T1(2) T2(2) M1(1) M2(2) A(1)
-------------------------------------------------------------
Celadonite-Mg (Cel) Si,Si Si,Si V Al,Mg K
Celadonite-Fe (fCel) Si,Si Si,Si V Al,Fe K
Muscovite (Ms) Si,Si Si,Al V Al,Al K
Paragonite (Pg) Si,Si Si,Al V Al,Al Na
Pyrophillite (Prl) Si,Si Si,Si V Al,Al V
-------------------------------------------------------------
Not considered:
Biotite Si,Si Si,Al MgFe MgFeTi K
-------------------------------------------------------------
11 Oxygen-basis
P. Lanari - Last update 20.01.2021
Find out more at https://xmaptools.ch
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