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

Title: Materials Data on SbP2O7 by Materials Project

Abstract

SbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.13–2.52 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P+4.50+ site, P+4.50+more » is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fourteen 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 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Sb5+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541668
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SbP2O7; O-P-Sb
OSTI Identifier:
1265210
DOI:
https://doi.org/10.17188/1265210

Citation Formats

The Materials Project. Materials Data on SbP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265210.
The Materials Project. Materials Data on SbP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1265210
The Materials Project. 2020. "Materials Data on SbP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1265210. https://www.osti.gov/servlets/purl/1265210. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1265210,
title = {Materials Data on SbP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {SbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.13–2.52 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fourteen 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 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Sb5+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.50+ atom.},
doi = {10.17188/1265210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}