Materials Data on Cd3(BiO2)10 by Materials Project
Bi10Cd3O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO5 square pyramids and corners with six BiO5 square pyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.40 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with four BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with two equivalent BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.38 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.68 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with two equivalent BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.53 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Bi+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.40+ atoms. In the sixth O2- site, O2- is bonded to two Cd2+ and two Bi+3.40+ atoms to form corner-sharing OCd2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to one Cd2+ and three Bi+3.40+ atoms to form distorted corner-sharing OCdBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.40+ 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:
- 1282907
- Report Number(s):
- mp-675991
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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