DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Tb4BBr6 by Materials Project

Abstract

Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one Bmore » and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.11 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29847
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; Tb4BBr6; B-Br-Tb
OSTI Identifier:
1204295
DOI:
https://doi.org/10.17188/1204295

Citation Formats

The Materials Project. Materials Data on Tb4BBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204295.
The Materials Project. Materials Data on Tb4BBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1204295
The Materials Project. 2020. "Materials Data on Tb4BBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1204295. https://www.osti.gov/servlets/purl/1204295. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1204295,
title = {Materials Data on Tb4BBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.11 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.},
doi = {10.17188/1204295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}