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Title: Materials Data on CaV2P3HO12 by Materials Project

Abstract

CaV2P3HO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.19 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedramore » tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735589
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; CaV2P3HO12; Ca-H-O-P-V
OSTI Identifier:
1287830
DOI:
10.17188/1287830

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaV2P3HO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287830.
Persson, Kristin, & Project, Materials. Materials Data on CaV2P3HO12 by Materials Project. United States. doi:10.17188/1287830.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaV2P3HO12 by Materials Project". United States. doi:10.17188/1287830. https://www.osti.gov/servlets/purl/1287830. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287830,
title = {Materials Data on CaV2P3HO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaV2P3HO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.19 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom.},
doi = {10.17188/1287830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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