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Title: Materials Data on CaP(H2O3)2 by Materials Project

Abstract

CaP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 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 H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.

Publication Date:
Other Number(s):
mp-632758
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; CaP(H2O3)2; Ca-H-O-P
OSTI Identifier:
1279345
DOI:
10.17188/1279345

Citation Formats

The Materials Project. Materials Data on CaP(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279345.
The Materials Project. Materials Data on CaP(H2O3)2 by Materials Project. United States. doi:10.17188/1279345.
The Materials Project. 2020. "Materials Data on CaP(H2O3)2 by Materials Project". United States. doi:10.17188/1279345. https://www.osti.gov/servlets/purl/1279345. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1279345,
title = {Materials Data on CaP(H2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 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 H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.},
doi = {10.17188/1279345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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