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Title: Materials Data on CaPH3O4 by Materials Project

Abstract

CaPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaPH3O4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent PHO3 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There aremore » four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-24170
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; CaPH3O4; Ca-H-O-P
OSTI Identifier:
1199956
DOI:
https://doi.org/10.17188/1199956

Citation Formats

The Materials Project. Materials Data on CaPH3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199956.
The Materials Project. Materials Data on CaPH3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1199956
The Materials Project. 2020. "Materials Data on CaPH3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1199956. https://www.osti.gov/servlets/purl/1199956. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1199956,
title = {Materials Data on CaPH3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaPH3O4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent PHO3 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.},
doi = {10.17188/1199956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}