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Title: Materials Data on Y4BBr6 by Materials Project

Abstract

Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one Bmore » and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. The Y–B bond length is 2.52 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.11 Å. B is bonded to six Y atoms to form edge-sharing BY6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29485
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y4BBr6; B-Br-Y
OSTI Identifier:
1203963
DOI:
https://doi.org/10.17188/1203963

Citation Formats

The Materials Project. Materials Data on Y4BBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203963.
The Materials Project. Materials Data on Y4BBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1203963
The Materials Project. 2020. "Materials Data on Y4BBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1203963. https://www.osti.gov/servlets/purl/1203963. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203963,
title = {Materials Data on Y4BBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. The Y–B bond length is 2.52 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.11 Å. B is bonded to six Y atoms to form edge-sharing BY6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.},
doi = {10.17188/1203963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}