Materials Data on Tb10B2Br15 by Materials Project
Abstract
Tb10B2Br15 crystallizes in the triclinic P-1 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 TbBBr5 octahedra that share corners with four TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.14 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with five TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 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 octahedral tilt angles are 6°. The Tb–B bond length is 2.55 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the fourth Tb site, Tb is bonded to one B and fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29846
- 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; Tb10B2Br15; B-Br-Tb
- OSTI Identifier:
- 1204294
- DOI:
- https://doi.org/10.17188/1204294
Citation Formats
The Materials Project. Materials Data on Tb10B2Br15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204294.
The Materials Project. Materials Data on Tb10B2Br15 by Materials Project. United States. doi:https://doi.org/10.17188/1204294
The Materials Project. 2020.
"Materials Data on Tb10B2Br15 by Materials Project". United States. doi:https://doi.org/10.17188/1204294. https://www.osti.gov/servlets/purl/1204294. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1204294,
title = {Materials Data on Tb10B2Br15 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb10B2Br15 crystallizes in the triclinic P-1 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 TbBBr5 octahedra that share corners with four TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.14 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with five TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 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 octahedral tilt angles are 6°. The Tb–B bond length is 2.55 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the fourth 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 3–6°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.88–3.18 Å. In the fifth Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.66 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.95–3.10 Å. 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 square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a distorted 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 distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.},
doi = {10.17188/1204294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}