Materials Data on Zr3(Bi5Br9)2 by Materials Project
Zr3Bi7Br18(Bi)3 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six bismuth molecules and two Zr3Bi7Br18 clusters. In each Zr3Bi7Br18 cluster, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.54–2.75 Å. There are three inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.49 Å. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Bi–Br bond lengths are 2.91 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one Bi+1.20+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and one Bi+1.20+ 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:
- 1263362
- Report Number(s):
- mp-531975
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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