Materials Data on Ce6Ge9(BO15)2 by Materials Project

Abstract

Ce6(BO4)2Ge9O22 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.55 Å. In the second Ce3+ site, Ce3+ is bonded in a 11-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.81 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.96 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five GeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and edges with three GeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.84–2.00 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and edges with two GeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ge–O bond distances ranging from 1.80–2.06 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ge–O bond distances ranging from 1.87–2.01 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and edges with two GeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ge–O bond distances ranging from 1.84–2.10 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ge–O bond distances ranging from 1.88–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+ and three Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Ge4+ atoms.