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Title: Materials Data on Ca3(GeAs2)2 by Materials Project

Abstract

Ca3(GeAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–As bond distances ranging from 3.01–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ca–As bond distances ranging from 3.02–3.12 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ca–As bond distances ranging from 2.99–3.11 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.48–2.50 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spreadmore » of Ge–As bond distances ranging from 2.44–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–89°. In the second As3- site, As3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form a mixture of edge and corner-sharing AsCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–89°. In the third As3- site, As3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing AsCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the fourth As3- site, As3- is bonded to five Ca2+ and one Ge3+ atom to form AsCa5Ge octahedra that share corners with seven AsCa4Ge2 octahedra and edges with ten AsCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–85°.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1193139
Report Number(s):
mp-18504
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca3(GeAs2)2; As-Ca-Ge

Citation Formats

The Materials Project. Materials Data on Ca3(GeAs2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193139.
The Materials Project. Materials Data on Ca3(GeAs2)2 by Materials Project. United States. https://doi.org/10.17188/1193139
The Materials Project. 2020. "Materials Data on Ca3(GeAs2)2 by Materials Project". United States. https://doi.org/10.17188/1193139. https://www.osti.gov/servlets/purl/1193139.
@article{osti_1193139,
title = {Materials Data on Ca3(GeAs2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(GeAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–As bond distances ranging from 3.01–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ca–As bond distances ranging from 3.02–3.12 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ca–As bond distances ranging from 2.99–3.11 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.48–2.50 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.44–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–89°. In the second As3- site, As3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form a mixture of edge and corner-sharing AsCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–89°. In the third As3- site, As3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing AsCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the fourth As3- site, As3- is bonded to five Ca2+ and one Ge3+ atom to form AsCa5Ge octahedra that share corners with seven AsCa4Ge2 octahedra and edges with ten AsCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–85°.},
doi = {10.17188/1193139},
url = {https://www.osti.gov/biblio/1193139}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}