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Title: 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.

Publication Date:
Other Number(s):
mp-555528
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2Th(Si2O5)4; Ca-O-Si-Th
OSTI Identifier:
1268860
DOI:
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:10.17188/1268860.
The Materials Project. 2020. "Materials Data on Ca2Th(Si2O5)4 by Materials Project". United States. doi: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 = {2020},
month = {7}
}

Dataset:

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