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Title: Materials Data on Ca2VClO4 by Materials Project

Abstract

Ca2VO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.67 Å. There are one shorter (2.85 Å) and one longer (3.00 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. Both Ca–Cl bond lengths are 2.95 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms.

Publication Date:
Other Number(s):
mp-566768
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; Ca2VClO4; Ca-Cl-O-V
OSTI Identifier:
1273547
DOI:
10.17188/1273547

Citation Formats

The Materials Project. Materials Data on Ca2VClO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273547.
The Materials Project. Materials Data on Ca2VClO4 by Materials Project. United States. doi:10.17188/1273547.
The Materials Project. 2017. "Materials Data on Ca2VClO4 by Materials Project". United States. doi:10.17188/1273547. https://www.osti.gov/servlets/purl/1273547. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1273547,
title = {Materials Data on Ca2VClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2VO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.67 Å. There are one shorter (2.85 Å) and one longer (3.00 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. Both Ca–Cl bond lengths are 2.95 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms.},
doi = {10.17188/1273547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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