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DOE OSTI2020

Materials Data on Ca2Ga2O5 by Materials Project

Ca2Ga2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. There are two 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 GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.96–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGa4O7 by Materials Project

CaGa4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with ten GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with five GaO4 tetrahedra and corners with three equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO4 tetrahedra and corners with two equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga4O9 by Materials Project

Ca3Ga4O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with eight equivalent GaO4 tetrahedra. There are two shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. In the third 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 2.27–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.88 Å. There are four 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 CaO6 pentagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.98 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 1.84–1.93 Å. In the third 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 1.82–1.89 Å. 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 1.82–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two equivalent OCa3Ga tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted corner-sharing OCa3Ga tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OCa2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GaO2)2 by Materials Project

CaGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗