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Title: Materials Data on CaZn2(PO5)2 by Materials Project

Abstract

CaZn2(PO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Znmore » and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182035
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; CaZn2(PO5)2; Ca-O-P-Zn
OSTI Identifier:
1746408
DOI:
https://doi.org/10.17188/1746408

Citation Formats

The Materials Project. Materials Data on CaZn2(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746408.
The Materials Project. Materials Data on CaZn2(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746408
The Materials Project. 2020. "Materials Data on CaZn2(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746408. https://www.osti.gov/servlets/purl/1746408. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746408,
title = {Materials Data on CaZn2(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZn2(PO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.},
doi = {10.17188/1746408},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}