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Title: Materials Data on CsZr2(PO4)3 by Materials Project

Abstract

CsZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent ZrO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six shorter (3.07 Å) and six longer (3.56 Å) Cs–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent CsO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one CsO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–34°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and onemore » P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-560091
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; CsZr2(PO4)3; Cs-O-P-Zr
OSTI Identifier:
1271259
DOI:
https://doi.org/10.17188/1271259

Citation Formats

The Materials Project. Materials Data on CsZr2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271259.
The Materials Project. Materials Data on CsZr2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1271259
The Materials Project. 2020. "Materials Data on CsZr2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1271259. https://www.osti.gov/servlets/purl/1271259. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1271259,
title = {Materials Data on CsZr2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent ZrO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six shorter (3.07 Å) and six longer (3.56 Å) Cs–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent CsO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one CsO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–34°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom.},
doi = {10.17188/1271259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}