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Title: Materials Data on CaPBrO8 by Materials Project

Abstract

CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.

Publication Date:
Other Number(s):
mp-1182012
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; CaPBrO8; Br-Ca-O-P
OSTI Identifier:
1662507
DOI:
https://doi.org/10.17188/1662507

Citation Formats

The Materials Project. Materials Data on CaPBrO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662507.
The Materials Project. Materials Data on CaPBrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1662507
The Materials Project. 2020. "Materials Data on CaPBrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1662507. https://www.osti.gov/servlets/purl/1662507. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662507,
title = {Materials Data on CaPBrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.},
doi = {10.17188/1662507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}