Materials Data on Ca5(Ga3O7)2 by Materials Project

Abstract

Ca5Ga6O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with six GaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.54 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 2.29–2.68 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CaO6 octahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ca–O bond distances ranging from 2.42–2.59 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 three equivalent CaO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–61°. 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 four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with three GaO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with three GaO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four GaO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are nine inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with three OCa3Ga tetrahedra, corners with two equivalent OCa2Ga2 trigonal pyramids, and edges with two equivalent OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCa3Ga tetrahedra, corners with three equivalent OCa2Ga2 trigonal pyramids, and an edgeedge with one OCa2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted OCa3Ga tetrahedra that share corners with three OCa2Ga2 tetrahedra, corners with two equivalent OCa2Ga2 trigonal pyramids, and edges with two equivalent OCa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted OCa3Ga tetrahedra that share corners with four OCa3Ga tetrahedra, a cornercorner with one OCa2Ga2 trigonal pyramid, an edgeedge with one OCa3Ga tetrahedra, and an edgeedge with one OCa2Ga2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ga3+ atoms.