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Title: Materials Data on CaP2HO8 by Materials Project

Abstract

CaP2HO8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaP2HO8 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.75 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. H is bonded in a single-bond geometry to one Ca atom. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. 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 distorted single-bond geometry to one Ca and one P atom. In the fourthmore » O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214061
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; CaP2HO8; Ca-H-O-P
OSTI Identifier:
1689045
DOI:
https://doi.org/10.17188/1689045

Citation Formats

The Materials Project. Materials Data on CaP2HO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689045.
The Materials Project. Materials Data on CaP2HO8 by Materials Project. United States. doi:https://doi.org/10.17188/1689045
The Materials Project. 2019. "Materials Data on CaP2HO8 by Materials Project". United States. doi:https://doi.org/10.17188/1689045. https://www.osti.gov/servlets/purl/1689045. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689045,
title = {Materials Data on CaP2HO8 by Materials Project},
author = {The Materials Project},
abstractNote = {CaP2HO8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaP2HO8 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.75 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. H is bonded in a single-bond geometry to one Ca atom. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. 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 distorted single-bond geometry to one Ca and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.},
doi = {10.17188/1689045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}