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Title: Materials Data on Ca2As3 by Materials Project

Abstract

Ca2As3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.05–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight As+1.33- atoms to form a mixture of distorted face, edge, and corner-sharing CaAs8 hexagonal bipyramids. There are a spread of Ca–As bond distances ranging from 3.00–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.03–3.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.23 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to ten As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 2.95–3.47 Å. There are six inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. The As–As bondmore » length is 2.54 Å. In the second As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths. In the third As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to six Ca2+ and two As+1.33- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) As–As bond lengths. In the fourth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. In the fifth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. The As–As bond length is 2.51 Å. In the sixth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and two As+1.33- atoms.« less

Publication Date:
Other Number(s):
mp-31010
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; Ca2As3; As-Ca
OSTI Identifier:
1205342
DOI:
10.17188/1205342

Citation Formats

The Materials Project. Materials Data on Ca2As3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205342.
The Materials Project. Materials Data on Ca2As3 by Materials Project. United States. doi:10.17188/1205342.
The Materials Project. 2020. "Materials Data on Ca2As3 by Materials Project". United States. doi:10.17188/1205342. https://www.osti.gov/servlets/purl/1205342. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1205342,
title = {Materials Data on Ca2As3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2As3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.05–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight As+1.33- atoms to form a mixture of distorted face, edge, and corner-sharing CaAs8 hexagonal bipyramids. There are a spread of Ca–As bond distances ranging from 3.00–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.03–3.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.23 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to ten As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 2.95–3.47 Å. There are six inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. The As–As bond length is 2.54 Å. In the second As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths. In the third As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to six Ca2+ and two As+1.33- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) As–As bond lengths. In the fourth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. In the fifth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. The As–As bond length is 2.51 Å. In the sixth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and two As+1.33- atoms.},
doi = {10.17188/1205342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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