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Title: Materials Data on Sb2P5O16 by Materials Project

Abstract

Sb2P5O16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ 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 2.12–2.18 Å. In the second Sb4+ site, Sb4+ 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 2.16–2.50 Å. There are five inequivalent P+4.80+ sites. In the first P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P+4.80+ site, P+4.80+ is bondedmore » to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P+4.80+ site, P+4.80+ 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 33–42°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fifth P+4.80+ site, P+4.80+ 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 38–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one P+4.80+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one P+4.80+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-25946
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; Sb2P5O16; O-P-Sb
OSTI Identifier:
1201083
DOI:
https://doi.org/10.17188/1201083

Citation Formats

The Materials Project. Materials Data on Sb2P5O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201083.
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The Materials Project. Materials Data on Sb2P5O16 by Materials Project. United States. doi:https://doi.org/10.17188/1201083
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The Materials Project. 2020. "Materials Data on Sb2P5O16 by Materials Project". United States. doi:https://doi.org/10.17188/1201083. https://www.osti.gov/servlets/purl/1201083. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1201083,
title = {Materials Data on Sb2P5O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2P5O16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ 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 2.12–2.18 Å. In the second Sb4+ site, Sb4+ 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 2.16–2.50 Å. There are five inequivalent P+4.80+ sites. In the first P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P+4.80+ site, P+4.80+ 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 33–42°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fifth P+4.80+ site, P+4.80+ 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 38–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one P+4.80+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one P+4.80+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P+4.80+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P+4.80+ atom.},
doi = {10.17188/1201083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1201083
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