Principles of formula calculation

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Marco E. Ciriotti
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Principles of formula calculation

Messaggio da Marco E. Ciriotti » mar 13 ago, 2019 13:21

Alcuni nuovi utenti del forum hanno chiesto di conoscere qual è il principio che sta nel calcolo delle formule chimiche dei minerali.
Posto qui una delle pagine presenti sul web che, seppure in lingua inglese, meglio illustrano la questione, anche se occorre avere qualche dimestichezza con i termini "mole", "normalizzazione" ecc.

Principles of Formula Calculation

Retrieval of standard chemical formulas for minerals from chemical analyses is an exercise in (a) conversion of units of quantity and (b) normalization of sums to match the commonly used formula conventions. The basic steps for formula calculation are:
1. Divide the weight percentage of each oxide by the formula weight of that oxide.
2. Multiply the resulting "mole number" of each oxide by the number of oxygens in the oxide formula.
3. Multiply the resulting "oxygen number" of each oxide by a normalization constant (equal to the number of oxygens in the desired formula divided by the sum of the "oxygen numbers").
4. Multiply the "normalized oxygen numbers" of each oxide by the number of cations per oxygen in the oxide formula.

In some cases, the resulting mineral formula is modified by assigning the cations to their probable crystallographic sites based on their probable coordination numbers.

Because electron beam analyses do not differentiate among the valence states of iron (iron is normally reported as FeO), the formula calculation procedure may be different for different iron-bearing minerals. For some minerals (pyroxenes, olivine), by making the assumption that all the cation-sites are full and the mineral has perfect charge balance, the proportion of the Fe that is Fe+3 can be calculated to satisfy that assumption. For other minerals (amphiboles, micas), upper and lower limits to the proportion of Fe that is Fe+3 can be calculated based on stoichiometric constrains.

Spreadsheets for Mineral Formula Calculation

Per i links: https://serc.carleton.edu/research_educ ... ation.html

Excel spreadsheets for calculating mineral formulas for specific minerals are collected here.
•Generic Formula Spreadsheet (Excel 25kB Mar21 08)--Use this version if Fe+3 analyses are available, or if FeO = FeOtotal (ignoring the possibility of presence of Fe+3); normalize to oxygen per formula unit for the mineral of interest. Another mineral formula recalculation (Excel 180kB Jan27 10) spreadsheet submitted by Alicia López-Carmona and Emilio Segovia-Díaz.
•Andy Tindle's Mineral Recalculation Software
•Olivine, Pyroxene, Garnet, Spinel and Feldspar Spreadsheets (Excel 86kB Feb1 17)--Use this version for microprobe data, where FeO = FeOtotal; recalculates Fe+3 based on stoichiometry and charge balance. Fe2O3 data may also be entered directly if independent analyses are available. [Note: Rhian Jones pointed out an error in this spreadsheet that was corrected on March 20, 2015. My apologies if it causes problems for anyone -- DP]

•Amphibole Formula Spreadsheet (Excel 47kB Mar30 07)--use microprobe data; this version calculates Fe+3 by charge balance, as well as numerous mineral formulae based on different assumptions of site occupancy.
•Mica Formula Spreadsheet (Excel 48kB Mar30 07)-use microprobe data; this version calculates Fe+3 by charge balance as well as numerous mineral formulae based on different assumptions of site occupancy.
•Clinopyroxene Formula Spreadsheet (Excel 29kB Mar26 08)-use microprobe data; this version calculates Fe+3 based on stoichiometry and charge balance.
•Epidote Formula Spreadsheet (Excel 13kB Mar30 07)-use microprobe data; this version calculates epidote formulae by calculating FeOtotal as Fe+3.
Marco E. Ciriotti

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