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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaGa(GeO3)2 by Materials Project

NaGa(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.83 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ga3+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONaGa2Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ga3Ge3O16 by Materials Project

Na3Ga3Ge3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted hexagonal planar geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ga and one Ge atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGaGeO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGaGeO4 by Materials Project

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 to six O2- atoms to form distorted NaO6 octahedra that share corners with four GaO4 tetrahedra, corners with six GeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the third 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 2.36–2.84 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 a cornercorner with one NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. 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 59–68°. There is one shorter (1.85 Å) and three 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 59–75°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second 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 52–53°. There is two shorter (1.77 Å) and two 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 corners with two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There is two shorter (1.77 Å) and two 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 4-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. 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 distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗