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Materials Data on Zn3(PO6)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1692967· OSTI ID:1692967
Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to five O atoms. There are three shorter (1.92 Å) and two longer (2.51 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.01 Å) Zn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the sixth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P 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:
1692967
Report Number(s):
mp-1200091
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
O-P-Zn
Zn3(PO6)2
crystal structure