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Title: Materials Data on P4SeO7 by Materials Project

Abstract

P4SeO7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P4SeO7 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.04 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. Se2- is bonded in a single-bond geometry to one P4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in amore » bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.« less

Publication Date:
Other Number(s):
mp-29489
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; P4SeO7; O-P-Se
OSTI Identifier:
1203966
DOI:
10.17188/1203966

Citation Formats

The Materials Project. Materials Data on P4SeO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203966.
The Materials Project. Materials Data on P4SeO7 by Materials Project. United States. doi:10.17188/1203966.
The Materials Project. 2020. "Materials Data on P4SeO7 by Materials Project". United States. doi:10.17188/1203966. https://www.osti.gov/servlets/purl/1203966. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1203966,
title = {Materials Data on P4SeO7 by Materials Project},
author = {The Materials Project},
abstractNote = {P4SeO7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P4SeO7 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.04 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. Se2- is bonded in a single-bond geometry to one P4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.},
doi = {10.17188/1203966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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