Materials Data on CaBi2O5 by Materials Project
CaBi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.85 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the fourth Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ 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:
- 1321004
- Report Number(s):
- mvc-4429
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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