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Title: Materials Data on NaGaGeO4 by Materials Project

Abstract

NaGaGeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four GeO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.81 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–80°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalentmore » NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is three shorter (1.86 Å) and one longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–74°. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GaO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ga3+, and one Ge4+ atom to form distorted edge-sharing ONa2GaGe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Ga3+, and one Ge4+ atom to form distorted edge-sharing ONa2GaGe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-1212281
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ga-Ge-Na-O; NaGaGeO4; crystal structure
OSTI Identifier:
1729510
DOI:
https://doi.org/10.17188/1729510

Citation Formats

Materials Data on NaGaGeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729510.
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Materials Data on NaGaGeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1729510
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2020. "Materials Data on NaGaGeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1729510. https://www.osti.gov/servlets/purl/1729510. Pub date:Wed Apr 29 04:00:00 UTC 2020
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@article{osti_1729510,
title = {Materials Data on NaGaGeO4 by Materials Project},
abstractNote = {NaGaGeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four GeO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.81 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–80°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is three shorter (1.86 Å) and one longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–74°. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GaO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ga3+, and one Ge4+ atom to form distorted edge-sharing ONa2GaGe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Ga3+, and one Ge4+ atom to form distorted edge-sharing ONa2GaGe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom.},
doi = {10.17188/1729510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1729510
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