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Title: Materials Data on CaP(HO3)2 by Materials Project

Abstract

CaP(HO3)2 crystallizes in the monoclinic Cc 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 2.30–2.82 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one P, and two H atoms. In the fourth O site, O is bonded inmore » a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ca atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644443
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(HO3)2; Ca-H-O-P
OSTI Identifier:
1280449
DOI:
10.17188/1280449

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaP(HO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280449.
Persson, Kristin, & Project, Materials. Materials Data on CaP(HO3)2 by Materials Project. United States. doi:10.17188/1280449.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaP(HO3)2 by Materials Project". United States. doi:10.17188/1280449. https://www.osti.gov/servlets/purl/1280449. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280449,
title = {Materials Data on CaP(HO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaP(HO3)2 crystallizes in the monoclinic Cc 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 2.30–2.82 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one P, and two H atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ca atom.},
doi = {10.17188/1280449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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