Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Abstract

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.20 Å. In the second Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.51–4.03 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.70–3.82 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.92 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.04 Å. There are a spread of Ba–Bi bond distances ranging from 3.69–3.87 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form distorted BaCd4Bi6 octahedra that share corners with four BaBi6 octahedra, a cornercorner with one CdBa2Bi4 tetrahedra, and faces with four BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are one shorter (4.11 Å) and three longer (4.14 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.62–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.20 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are two shorter (3.71 Å) and two longer (3.81 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.63–3.93 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.94 Å. There are a spread of Ba–Bi bond distances ranging from 3.51–4.02 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, a cornercorner with one CdBa2Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–Bi bond distances ranging from 3.51–3.79 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.07 Å. There are a spread of Ba–Bi bond distances ranging from 3.72–3.85 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.92–3.17 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.04–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.18 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.15 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.15 Å. In the eighth Cd site, Cd is bonded to two equivalent Ba and four Bi atoms to form distorted CdBa2Bi4 tetrahedra that share corners with two BaCd4Bi6 octahedra and edges with two equivalent CdBa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.36 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.09 Å. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.