Materials Data on BaSiO3 by Materials Project
BaSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ 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:
- 1304119
- Report Number(s):
- mp-776076
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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