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Title: Materials Data on CsIn(PO3)4 by Materials Project

Abstract

CsIn(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 octahedra that share corners with twelve PO4 tetrahedra. All Cs–O bond lengths are 3.61 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.17 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. All In–O bond lengths are 2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt anglesmore » range from 35–65°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-16464
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; CsIn(PO3)4; Cs-In-O-P
OSTI Identifier:
1191885
DOI:
10.17188/1191885

Citation Formats

The Materials Project. Materials Data on CsIn(PO3)4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1191885.
The Materials Project. Materials Data on CsIn(PO3)4 by Materials Project. United States. doi:10.17188/1191885.
The Materials Project. 2014. "Materials Data on CsIn(PO3)4 by Materials Project". United States. doi:10.17188/1191885. https://www.osti.gov/servlets/purl/1191885. Pub date:Wed Feb 19 00:00:00 EST 2014
@article{osti_1191885,
title = {Materials Data on CsIn(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsIn(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 octahedra that share corners with twelve PO4 tetrahedra. All Cs–O bond lengths are 3.61 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.17 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. All In–O bond lengths are 2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom.},
doi = {10.17188/1191885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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