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Title: Materials Data on Ba2YI7 by Materials Project

Abstract

Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 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 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinatemore » geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped 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.« less

Publication Date:
Other Number(s):
mp-768426
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; Ba2YI7; Ba-I-Y
OSTI Identifier:
1298417
DOI:
10.17188/1298417

Citation Formats

The Materials Project. Materials Data on Ba2YI7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298417.
The Materials Project. Materials Data on Ba2YI7 by Materials Project. United States. doi:10.17188/1298417.
The Materials Project. 2020. "Materials Data on Ba2YI7 by Materials Project". United States. doi:10.17188/1298417. https://www.osti.gov/servlets/purl/1298417. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1298417,
title = {Materials Data on Ba2YI7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 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 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped 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.},
doi = {10.17188/1298417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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