U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrSi2(BO4)2 by Materials Project
Abstract
SrB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.65 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6032
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; SrSi2(BO4)2; B-O-Si-Sr
- OSTI Identifier:
- 1277354
- DOI:
- https://doi.org/10.17188/1277354
Citation Formats
The Materials Project. Materials Data on SrSi2(BO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277354.
The Materials Project. Materials Data on SrSi2(BO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277354
The Materials Project. 2020.
"Materials Data on SrSi2(BO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277354. https://www.osti.gov/servlets/purl/1277354. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277354,
title = {Materials Data on SrSi2(BO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.65 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom.},
doi = {10.17188/1277354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}