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Title: Materials Data on BaCa2I6 by Materials Project

Abstract

BaCa2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.95 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ca–I bond distances ranging from 3.07–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ca–I bond distances ranging from 3.11–3.33 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- ismore » bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-766310
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; BaCa2I6; Ba-Ca-I
OSTI Identifier:
1296831
DOI:
10.17188/1296831

Citation Formats

The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1296831.
The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States. doi:10.17188/1296831.
The Materials Project. 2017. "Materials Data on BaCa2I6 by Materials Project". United States. doi:10.17188/1296831. https://www.osti.gov/servlets/purl/1296831. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1296831,
title = {Materials Data on BaCa2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.95 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ca–I bond distances ranging from 3.07–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ca–I bond distances ranging from 3.11–3.33 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Ca2+ atoms.},
doi = {10.17188/1296831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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