skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on P4(SeO2)3 by Materials Project

Abstract

P4(SeO2)3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4(SeO2)3 clusters. there are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.68 Å. In the second P+4.50+ site, P+4.50+ 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 one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. In the third P+4.50+ site, P+4.50+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.03 Å. There are a spread of P–O bond distances ranging from 1.62–1.65 Å. In the fourth P+4.50+ site, P+4.50+ 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 one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one P+4.50+more » atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one P+4.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.« less

Publication Date:
Other Number(s):
mp-29467
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; P4(SeO2)3; O-P-Se
OSTI Identifier:
1203949
DOI:
https://doi.org/10.17188/1203949

Citation Formats

The Materials Project. Materials Data on P4(SeO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203949.
The Materials Project. Materials Data on P4(SeO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1203949
The Materials Project. 2020. "Materials Data on P4(SeO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1203949. https://www.osti.gov/servlets/purl/1203949. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203949,
title = {Materials Data on P4(SeO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {P4(SeO2)3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4(SeO2)3 clusters. there are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.68 Å. In the second P+4.50+ site, P+4.50+ 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 one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. In the third P+4.50+ site, P+4.50+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.03 Å. There are a spread of P–O bond distances ranging from 1.62–1.65 Å. In the fourth P+4.50+ site, P+4.50+ 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 one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one P+4.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.},
doi = {10.17188/1203949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}