Materials Data on Bi14PdBr16 by Materials Project
Bi14PdBr16 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two bismuth molecules; one palladium molecule; and one Bi3Br4 ribbon oriented in the (0, 0, 1) direction. In the Bi3Br4 ribbon, there are six inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.53 Å. In the second Bi1+ site, Bi1+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.52 Å. In the third Bi1+ site, Bi1+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.60 Å. In the fourth Bi1+ site, Bi1+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.55 Å. In the fifth Bi1+ site, Bi1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Bi–Br bond distances ranging from 2.77–3.14 Å. In the sixth Bi1+ site, Bi1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Bi–Br bond distances ranging from 2.75–3.20 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi1+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi1+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Bi1+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to two Bi1+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Bi1+ atoms.
- 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:
- 1266566
- Report Number(s):
- mp-542522
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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