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Title: Materials Data on Tb16B4Br23 by Materials Project

Abstract

Tb16B4Br23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.87–3.03 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with three TbB2Br4 octahedra and edges with seven TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–B bond length is 2.48 Å. There are a spread of Tb–Br bond distances ranging from 2.83–3.07 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Tb–B bond length is 2.51 Å. There are a spread of Tb–Br bond distances ranging from 2.81–3.17 Å. In the fourth Tb site, Tb is bonded to two B and four Br atoms to form a mixturemore » of distorted edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are one shorter (2.57 Å) and one longer (2.66 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.13 Å. In the fifth Tb site, Tb is bonded to three B and three Br atoms to form a mixture of edge and corner-sharing TbB3Br3 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.73 Å) and one longer (2.79 Å) Tb–B bond lengths. There are one shorter (3.00 Å) and two longer (3.06 Å) Tb–Br bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. In the second B site, B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the second Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Tb atoms. In the third Br site, Br is bonded in a 3-coordinate 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 distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms.« less

Publication Date:
Other Number(s):
mp-29954
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; Tb16B4Br23; B-Br-Tb
OSTI Identifier:
1204385
DOI:
https://doi.org/10.17188/1204385

Citation Formats

The Materials Project. Materials Data on Tb16B4Br23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204385.
The Materials Project. Materials Data on Tb16B4Br23 by Materials Project. United States. doi:https://doi.org/10.17188/1204385
The Materials Project. 2020. "Materials Data on Tb16B4Br23 by Materials Project". United States. doi:https://doi.org/10.17188/1204385. https://www.osti.gov/servlets/purl/1204385. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204385,
title = {Materials Data on Tb16B4Br23 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb16B4Br23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.87–3.03 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with three TbB2Br4 octahedra and edges with seven TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–B bond length is 2.48 Å. There are a spread of Tb–Br bond distances ranging from 2.83–3.07 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Tb–B bond length is 2.51 Å. There are a spread of Tb–Br bond distances ranging from 2.81–3.17 Å. In the fourth Tb site, Tb is bonded to two B and four Br atoms to form a mixture of distorted edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are one shorter (2.57 Å) and one longer (2.66 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.13 Å. In the fifth Tb site, Tb is bonded to three B and three Br atoms to form a mixture of edge and corner-sharing TbB3Br3 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.73 Å) and one longer (2.79 Å) Tb–B bond lengths. There are one shorter (3.00 Å) and two longer (3.06 Å) Tb–Br bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. In the second B site, B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the second Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Tb atoms. In the third Br site, Br is bonded in a 3-coordinate 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 distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms.},
doi = {10.17188/1204385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}