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Title: Materials Data on KMg3GaSi3(HO6)2 by Materials Project

Abstract

KMg3GaSi3(HO6)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KMg3GaSi3(HO6)2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to three O2- atoms. All K–O bond lengths are 2.69 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. Ga3+ is bonded to four O2- atoms to form GaO4more » tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.82 Å) and three longer (1.85 Å) Ga–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.65 Å) and one longer (1.67 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 MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to three Mg2+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-1223547
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; KMg3GaSi3(HO6)2; Ga-H-K-Mg-O-Si
OSTI Identifier:
1743977
DOI:
https://doi.org/10.17188/1743977

Citation Formats

The Materials Project. Materials Data on KMg3GaSi3(HO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743977.
The Materials Project. Materials Data on KMg3GaSi3(HO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743977
The Materials Project. 2020. "Materials Data on KMg3GaSi3(HO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743977. https://www.osti.gov/servlets/purl/1743977. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743977,
title = {Materials Data on KMg3GaSi3(HO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KMg3GaSi3(HO6)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KMg3GaSi3(HO6)2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to three O2- atoms. All K–O bond lengths are 2.69 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.82 Å) and three longer (1.85 Å) Ga–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.65 Å) and one longer (1.67 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 MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to three Mg2+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1743977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}