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Title: Materials Data on Ba6Ca11I34 by Materials Project

Abstract

Ba6Ca11I34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.92 Å. There are six 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 52–56°. There are a spread of Ca–I bond distances ranging from 3.06–3.24 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 47–63°. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. In the third Ca2+ site, Ca2+ is bondedmore » to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–63°. There are a spread of Ca–I bond distances ranging from 3.06–3.20 Å. In the fourth 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 23–55°. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. In the fifth 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 11–44°. There are a spread of Ca–I bond distances ranging from 3.02–3.22 Å. In the sixth 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 47–56°. There are a spread of Ca–I bond distances ranging from 3.10–3.19 Å. There are seventeen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two 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 bent 120 degrees geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and one Ca2+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and two Ca2+ atoms. In the tenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the twelfth I1- site, I1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the thirteenth I1- site, I1- is bonded to two Ba2+ and two Ca2+ atoms to form distorted corner-sharing IBa2Ca2 trigonal pyramids. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ca2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-766336
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; Ba6Ca11I34; Ba-Ca-I
OSTI Identifier:
1296840
DOI:
10.17188/1296840

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba6Ca11I34 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296840.
Persson, Kristin, & Project, Materials. Materials Data on Ba6Ca11I34 by Materials Project. United States. doi:10.17188/1296840.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba6Ca11I34 by Materials Project". United States. doi:10.17188/1296840. https://www.osti.gov/servlets/purl/1296840. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1296840,
title = {Materials Data on Ba6Ca11I34 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba6Ca11I34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.92 Å. There are six 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 52–56°. There are a spread of Ca–I bond distances ranging from 3.06–3.24 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 47–63°. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. In the third 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 11–63°. There are a spread of Ca–I bond distances ranging from 3.06–3.20 Å. In the fourth 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 23–55°. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. In the fifth 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 11–44°. There are a spread of Ca–I bond distances ranging from 3.02–3.22 Å. In the sixth 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 47–56°. There are a spread of Ca–I bond distances ranging from 3.10–3.19 Å. There are seventeen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two 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 bent 120 degrees geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and one Ca2+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and two Ca2+ atoms. In the tenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the twelfth I1- site, I1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the thirteenth I1- site, I1- is bonded to two Ba2+ and two Ca2+ atoms to form distorted corner-sharing IBa2Ca2 trigonal pyramids. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ca2+ atom.},
doi = {10.17188/1296840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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