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Title: Materials Data on Ca2Ga2Si(HO4)2 by Materials Project

Abstract

Ca2Ga2Si(HO4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bondmore » lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-760729
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; Ca2Ga2Si(HO4)2; Ca-Ga-H-O-Si
OSTI Identifier:
1291693
DOI:
https://doi.org/10.17188/1291693

Citation Formats

The Materials Project. Materials Data on Ca2Ga2Si(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291693.
The Materials Project. Materials Data on Ca2Ga2Si(HO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1291693
The Materials Project. 2020. "Materials Data on Ca2Ga2Si(HO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1291693. https://www.osti.gov/servlets/purl/1291693. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1291693,
title = {Materials Data on Ca2Ga2Si(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ga2Si(HO4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.},
doi = {10.17188/1291693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}