Materials Data on CaYGa3O7 by Materials Project
CaYGa3O7 is Esseneite-like structured and crystallizes in the orthorhombic Cmm2 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 2.43–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.90 Å. There are three 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 (1.84 Å) and two longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 trigonal pyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaY2Ga tetrahedra and edges with two equivalent OCa2YGa tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ga3+ atoms to form distorted OY2Ga2 tetrahedra that share corners with four OCa2YGa tetrahedra and edges with two equivalent OCaY2Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Y3+, and one Ga3+ atom to form distorted OCaY2Ga tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two OY2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa2YGa tetrahedra.