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Title: Materials Data on SnPO4 by Materials Project

Abstract

SnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.18 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.20 Å. In the third Sn3+ site, Sn3+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site,more » P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-673078
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SnPO4; O-P-Sn
OSTI Identifier:
1282319
DOI:
10.17188/1282319

Citation Formats

The Materials Project. Materials Data on SnPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282319.
The Materials Project. Materials Data on SnPO4 by Materials Project. United States. doi:10.17188/1282319.
The Materials Project. 2020. "Materials Data on SnPO4 by Materials Project". United States. doi:10.17188/1282319. https://www.osti.gov/servlets/purl/1282319. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282319,
title = {Materials Data on SnPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.18 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.20 Å. In the third Sn3+ site, Sn3+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom.},
doi = {10.17188/1282319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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