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

Abstract

CaAs(WO2)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAs(WO2)2 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.17 Å. In the second W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.12 Å. As3- is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W+4.50+, and one As3- atom. In the second O2- site, O2- is bonded inmore » a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W+4.50+, and one As3- atom.« less

Publication Date:
Other Number(s):
mp-1214180
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; CaAs(WO2)2; As-Ca-O-W
OSTI Identifier:
1652311
DOI:
https://doi.org/10.17188/1652311

Citation Formats

The Materials Project. Materials Data on CaAs(WO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652311.
The Materials Project. Materials Data on CaAs(WO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652311
The Materials Project. 2019. "Materials Data on CaAs(WO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652311. https://www.osti.gov/servlets/purl/1652311. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652311,
title = {Materials Data on CaAs(WO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAs(WO2)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAs(WO2)2 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.17 Å. In the second W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.12 Å. As3- is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W+4.50+, and one As3- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W+4.50+, and one As3- atom.},
doi = {10.17188/1652311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}