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Materials Data on Fe4(PO4)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1285678· OSTI ID:1285678
Fe4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.76 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Fe+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.25+ and one P5+ atom.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1285678
Report Number(s):
mp-704185
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Fe-O-P
Fe4(PO4)3
crystal structure