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Title: Materials Data on CsBaIn2(PO4)3 by Materials Project

Abstract

CsBaIn2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.29 Å. Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.34 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 equivalent PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom.more » In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, one In3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-532541
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; CsBaIn2(PO4)3; Ba-Cs-In-O-P
OSTI Identifier:
1263453
DOI:
https://doi.org/10.17188/1263453

Citation Formats

The Materials Project. Materials Data on CsBaIn2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263453.
The Materials Project. Materials Data on CsBaIn2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1263453
The Materials Project. 2020. "Materials Data on CsBaIn2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1263453. https://www.osti.gov/servlets/purl/1263453. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1263453,
title = {Materials Data on CsBaIn2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBaIn2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.29 Å. Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.34 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 equivalent PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, one In3+, and one P5+ atom.},
doi = {10.17188/1263453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}