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Title: Materials Data on Ba3(YI6)2 by Materials Project

Abstract

Ba3(YI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five I1- atoms to form distorted BaI5 square pyramids that share corners with three YI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, and an edgeedge with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Ba–I bond distances ranging from 3.35–3.72 Å. In the second 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 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with two YI6 octahedra, a cornercorner with one BaI5 square pyramid, and edges with two YI6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ba–I bond distances ranging from 3.39–3.63 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, a cornercorner with one BaI5 squaremore » pyramid, an edgeedge with one BaI6 pentagonal pyramid, and an edgeedge with one BaI5 square pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.14 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, corners with two equivalent BaI5 square pyramids, and an edgeedge with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-776579
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; Ba3(YI6)2; Ba-I-Y
OSTI Identifier:
1304315
DOI:
10.17188/1304315

Citation Formats

The Materials Project. Materials Data on Ba3(YI6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304315.
The Materials Project. Materials Data on Ba3(YI6)2 by Materials Project. United States. doi:10.17188/1304315.
The Materials Project. 2020. "Materials Data on Ba3(YI6)2 by Materials Project". United States. doi:10.17188/1304315. https://www.osti.gov/servlets/purl/1304315. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304315,
title = {Materials Data on Ba3(YI6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(YI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five I1- atoms to form distorted BaI5 square pyramids that share corners with three YI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, and an edgeedge with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Ba–I bond distances ranging from 3.35–3.72 Å. In the second 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 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with two YI6 octahedra, a cornercorner with one BaI5 square pyramid, and edges with two YI6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ba–I bond distances ranging from 3.39–3.63 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, a cornercorner with one BaI5 square pyramid, an edgeedge with one BaI6 pentagonal pyramid, and an edgeedge with one BaI5 square pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.14 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, corners with two equivalent BaI5 square pyramids, and an edgeedge with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.},
doi = {10.17188/1304315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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