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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn(GaO2)2 by Materials Project

ZnGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GaO2)2 by Materials Project

CaGa2O4 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six equivalent GaO6 octahedra. There are three shorter (2.05 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.97 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.37–2.60 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.99–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Cd2+ and three equivalent Ga3+ atoms to form distorted edge-sharing OCd2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ti(GaO2)10 by Materials Project

Sr3TiGa10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.51 Å) and four longer (2.75 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 Å) Ti–O bond length. 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 GaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to one Sr2+, one Ti4+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSrTiGa2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSrTiGa2 tetrahedra and an edgeedge with one OSr2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaO2)2 by Materials Project

BaGa2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.89 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.90 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗