Materials Data on Ba8Ti3Co(SiO4)8 by Materials Project

Abstract

Ba8Ti3Co(SiO4)8 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.40 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. Co4+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.71 Å) and four longer (1.97 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.