Materials Data on SrSiO3 by Materials Project
SrSiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.69 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form distorted edge-sharing OSr3Si trigonal pyramids.
- 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:
- 1193049
- Report Number(s):
- mp-18313
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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