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Title: Materials Data on CaPH5(WO2)2 by Materials Project

Abstract

CaPH5(WO2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Ca–H bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four H1+ and one O2- atom to form WH4O trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with three equivalent WH4 tetrahedra, and corners with two equivalent WH4O trigonal bipyramids. There are a spread of W–H bond distances ranging from 1.81–2.03 Å. The W–O bond length is 2.20 Å. In the second W2+ site, W2+ is bonded to four H1+ atoms to form distorted WH4 tetrahedra that share corners with two equivalent WH4 tetrahedra and corners with three equivalent WH4O trigonal bipyramids. There are a spread of W–H bond distances ranging from 1.88–2.20 Å. P3- is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WH4O trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted trigonal planar geometry to three W2+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to one Ca2+ and one W2+ atom. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the fifth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two W2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one P3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W2+, and one P3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P3-, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1214743
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; CaPH5(WO2)2; Ca-H-O-P-W
OSTI Identifier:
1653099
DOI:
https://doi.org/10.17188/1653099

Citation Formats

The Materials Project. Materials Data on CaPH5(WO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653099.
The Materials Project. Materials Data on CaPH5(WO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1653099
The Materials Project. 2019. "Materials Data on CaPH5(WO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1653099. https://www.osti.gov/servlets/purl/1653099. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653099,
title = {Materials Data on CaPH5(WO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPH5(WO2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Ca–H bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four H1+ and one O2- atom to form WH4O trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with three equivalent WH4 tetrahedra, and corners with two equivalent WH4O trigonal bipyramids. There are a spread of W–H bond distances ranging from 1.81–2.03 Å. The W–O bond length is 2.20 Å. In the second W2+ site, W2+ is bonded to four H1+ atoms to form distorted WH4 tetrahedra that share corners with two equivalent WH4 tetrahedra and corners with three equivalent WH4O trigonal bipyramids. There are a spread of W–H bond distances ranging from 1.88–2.20 Å. P3- is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WH4O trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted trigonal planar geometry to three W2+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to one Ca2+ and one W2+ atom. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the fifth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two W2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one P3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W2+, and one P3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P3-, and one H1+ atom.},
doi = {10.17188/1653099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}