Materials Data on Ca2Bi3O8 by Materials Project
Ca2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are four shorter (2.38 Å) and two longer (2.41 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra.
- 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:
- 1319588
- Report Number(s):
- mvc-15933
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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