Materials Data on Ca2Th(Si2O5)4 by Materials Project
Abstract
Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.73 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-555528
- 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; Ca2Th(Si2O5)4; Ca-O-Si-Th
- OSTI Identifier:
- 1268860
- DOI:
- https://doi.org/10.17188/1268860
Citation Formats
The Materials Project. Materials Data on Ca2Th(Si2O5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268860.
The Materials Project. Materials Data on Ca2Th(Si2O5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1268860
The Materials Project. 2020.
"Materials Data on Ca2Th(Si2O5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1268860. https://www.osti.gov/servlets/purl/1268860. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1268860,
title = {Materials Data on Ca2Th(Si2O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.73 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1268860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}