Materials Data on InBi37Br48 by Materials Project
(Bi)9In(Bi5Br7)5Bi3Br13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of eighteen bismuth molecules, two Bi3Br13 clusters, and one In(Bi5Br7)5 framework. In each Bi3Br13 cluster, Bi is bonded to six Br atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.70–3.09 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Bi atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Bi atoms. In the third Br site, Br is bonded in a single-bond geometry to one Bi atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Bi atom. In the fifth Br site, Br is bonded in a single-bond geometry to one Bi atom. In the In(Bi5Br7)5 framework, In is bonded to five Br atoms to form InBr5 trigonal bipyramids that share corners with three equivalent BiBr6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of In–Br bond distances ranging from 2.61–2.69 Å. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.16 Å. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.24 Å. The Bi–Br bond length is 3.28 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.17 Å. In the fourth Bi site, Bi is bonded to six Br atoms to form distorted BiBr6 octahedra that share corners with two equivalent BiBr6 octahedra and a cornercorner with one InBr5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–Br bond distances ranging from 2.75–3.31 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.13 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to four Bi and two Br atoms. There are one shorter (3.40 Å) and one longer (3.44 Å) Bi–Br bond lengths. In the seventh Bi site, Bi is bonded to six Br atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–Br bond distances ranging from 2.74–3.15 Å. In the eighth Bi site, Bi is bonded in a 1-coordinate geometry to one Br atom. The Bi–Br bond length is 3.32 Å. In the ninth Bi site, Bi is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Bi–Br bond distances ranging from 2.79–3.34 Å. There are thirteen inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one In atom. In the second Br site, Br is bonded in a distorted single-bond geometry to two Bi atoms. In the third Br site, Br is bonded in a single-bond geometry to two Bi atoms. In the fourth Br site, Br is bonded in a single-bond geometry to one Bi atom. In the fifth Br site, Br is bonded in a bent 120 degrees geometry to two Bi atoms. In the sixth Br site, Br is bonded in a water-like geometry to two Bi atoms. In the seventh Br site, Br is bonded in a single-bond geometry to one Bi atom. In the eighth Br site, Br is bonded in a bent 120 degrees geometry to two Bi atoms. In the ninth Br site, Br is bonded in a single-bond geometry to one Bi atom. In the tenth Br site, Br is bonded in a distorted single-bond geometry to one In and one Bi atom. In the eleventh Br site, Br is bonded in a bent 150 degrees geometry to two Bi atoms. In the twelfth Br site, Br is bonded in a bent 120 degrees geometry to two Bi atoms. In the thirteenth Br site, Br is bonded in a distorted water-like geometry to one In and one Bi atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283646
- Report Number(s):
- mp-680466
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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