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Title: Materials Data on CsZnPO4 by Materials Project

Abstract

CsZnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 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 corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ ismore » bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight 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 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-557693
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; CsZnPO4; Cs-O-P-Zn
OSTI Identifier:
1269960
DOI:
10.17188/1269960

Citation Formats

The Materials Project. Materials Data on CsZnPO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269960.
The Materials Project. Materials Data on CsZnPO4 by Materials Project. United States. doi:10.17188/1269960.
The Materials Project. 2017. "Materials Data on CsZnPO4 by Materials Project". United States. doi:10.17188/1269960. https://www.osti.gov/servlets/purl/1269960. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1269960,
title = {Materials Data on CsZnPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 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 corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight 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 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1269960},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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