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Title: Materials Data on CsZnPO4 by Materials Project

Abstract

CsZnPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.48 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.97 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-18673
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; CsZnPO4; Cs-O-P-Zn
OSTI Identifier:
1193330
DOI:
https://doi.org/10.17188/1193330

Citation Formats

The Materials Project. Materials Data on CsZnPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193330.
The Materials Project. Materials Data on CsZnPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1193330
The Materials Project. 2020. "Materials Data on CsZnPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1193330. https://www.osti.gov/servlets/purl/1193330. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1193330,
title = {Materials Data on CsZnPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZnPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.48 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.97 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1193330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}