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Title: Materials Data on Ca3TaGa3(SiO7)2 by Materials Project

Abstract

Ca3TaGa3Si2O14 crystallizes in the trigonal P321 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 2.38–2.91 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ta5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- ismore » bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-6853
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; Ca3TaGa3(SiO7)2; Ca-Ga-O-Si-Ta
OSTI Identifier:
1282016
DOI:
10.17188/1282016

Citation Formats

The Materials Project. Materials Data on Ca3TaGa3(SiO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282016.
The Materials Project. Materials Data on Ca3TaGa3(SiO7)2 by Materials Project. United States. doi:10.17188/1282016.
The Materials Project. 2020. "Materials Data on Ca3TaGa3(SiO7)2 by Materials Project". United States. doi:10.17188/1282016. https://www.osti.gov/servlets/purl/1282016. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282016,
title = {Materials Data on Ca3TaGa3(SiO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3TaGa3Si2O14 crystallizes in the trigonal P321 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 2.38–2.91 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ta5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Si4+ atom.},
doi = {10.17188/1282016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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