Materials Data on Cd4BiB3O10 by Materials Project
Cd4B3BiO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent BiO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Cd–O bond distances ranging from 2.30–2.39 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent CdO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Bi–O bond distances ranging from 2.31–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to three Cd2+ and one B3+ atom to form distorted corner-sharing OCd3B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form corner-sharing OCd2Bi2 tetrahedra.
- 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:
- 1731455
- Report Number(s):
- mp-1189868
- Country of Publication:
- United States
- Language:
- English
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