Materials Data on Bi4(BO4)3 by Materials Project
Bi4(BO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are four inequivalent Bi+3.75+ sites. In the first Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the second Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. In the third Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.91 Å. In the fourth Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the second O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.75+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ 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:
- 1298634
- Report Number(s):
- mp-769061
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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