Materials Data on Cd12Ge17(B4O29)2 by Materials Project

Abstract

Cd12Ge17B8O58 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.55 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 Å. In the third Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.78 Å) and one longer (1.81 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the fifth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.93 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Cd and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Cd and two Ge atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Cd and two Ge atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Cd, one B, and one Ge atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cd, one B, and one Ge atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Cd, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and two Ge atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Cd, one B, and one Ge atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Cd and two Ge atoms.