Materials Data on CsBi2Br7 by Materials Project
CsBi2Br7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with four BiBr6 octahedra, edges with three equivalent CsBr12 cuboctahedra, edges with three BiBr6 octahedra, a faceface with one CsBr12 cuboctahedra, and faces with three BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cs–Br bond distances ranging from 3.90–4.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one CsBr12 cuboctahedra, corners with three equivalent BiBr6 octahedra, edges with two equivalent CsBr12 cuboctahedra, an edgeedge with one BiBr6 octahedra, and faces with two equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–Br bond distances ranging from 2.67–3.18 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, corners with three equivalent BiBr6 octahedra, an edgeedge with one CsBr12 cuboctahedra, an edgeedge with one BiBr6 octahedra, and a faceface with one CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–Br bond distances ranging from 2.67–3.17 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Bi3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1739773
- Report Number(s):
- mp-1105273
- Country of Publication:
- United States
- Language:
- English
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