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Title: Materials Data on SrGa2(SiO4)2 by Materials Project

Abstract

SrGa2(SiO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with five GaO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four SiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four GaO4 tetrahedra, andmore » an edgeedge with one SrO7 hexagonal pyramid. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14235
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; SrGa2(SiO4)2; Ga-O-Si-Sr
OSTI Identifier:
1190570
DOI:
https://doi.org/10.17188/1190570

Citation Formats

The Materials Project. Materials Data on SrGa2(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190570.
The Materials Project. Materials Data on SrGa2(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190570
The Materials Project. 2020. "Materials Data on SrGa2(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190570. https://www.osti.gov/servlets/purl/1190570. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190570,
title = {Materials Data on SrGa2(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrGa2(SiO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with five GaO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four SiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four GaO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one Si4+ atom.},
doi = {10.17188/1190570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}