U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2SiB2O7 by Materials Project
Abstract
Ca2SiB2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.
- Publication Date:
- Other Number(s):
- mp-752851
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Ca-O-Si; Ca2SiB2O7; crystal structure
- OSTI Identifier:
- 1288828
- DOI:
- https://doi.org/10.17188/1288828
Citation Formats
Materials Data on Ca2SiB2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288828.
Materials Data on Ca2SiB2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1288828
2020.
"Materials Data on Ca2SiB2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1288828. https://www.osti.gov/servlets/purl/1288828. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1288828,
title = {Materials Data on Ca2SiB2O7 by Materials Project},
abstractNote = {Ca2SiB2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.},
doi = {10.17188/1288828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}