Materials Data on CaGaBiB2O7 by Materials Project
CaGaBBiO6BO crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional and consists of four boron monoxide molecules and one CaGaBBiO6 framework. In the CaGaBBiO6 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ga–O bond lengths are 1.91 Å. In the second Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. Bi3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ga3+, one Bi3+, and one O2- atom. The O–O bond length is 1.59 Å. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.