DOI: 10.17188/1743193
title: Materials Data on Ba21(Cd2Bi9)2 by Materials Project

description: Ba21(Cd2Bi9)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are twelve inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Ba–Cd bond lengths are 3.70 Å. There are a spread of Ba–Bi bond distances ranging from 3.72–4.13 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.74 Å) and one longer (3.84 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.50–4.24 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Ba–Cd bond length is 3.81 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–3.93 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.49–3.80 Å. In the fifth Ba site, Ba is bonded in a 5-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.71 Å) and one longer (4.01 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.56–3.86 Å. In the sixth Ba site, Ba is bonded to six Bi atoms to form a mixture of distorted corner and edge-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ba–Bi bond distances ranging from 3.59–3.81 Å. In the seventh Ba site, Ba is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Ba–Cd bond length is 4.12 Å. There are a spread of Ba–Bi bond distances ranging from 3.45–3.82 Å. In the eighth Ba site, Ba is bonded in a 5-coordinate geometry to one Cd and six Bi atoms. The Ba–Cd bond length is 4.13 Å. There are a spread of Ba–Bi bond distances ranging from 3.54–4.30 Å. In the ninth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.14 Å. In the tenth Ba site, Ba is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.47–4.25 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Ba–Cd bond lengths are 3.98 Å. There are a spread of Ba–Bi bond distances ranging from 3.69–4.13 Å. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.26 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba, one Cd, and four Bi atoms. The Cd–Cd bond length is 3.17 Å. There are a spread of Cd–Bi bond distances ranging from 3.02–3.14 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to six Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.07–3.26 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Ba, one Cd, and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.10–3.21 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to seven Ba and one Bi atom. The Bi–Bi bond length is 3.05 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two equivalent Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to seven Ba and one Cd atom. In the seventh Bi site, Bi is bonded in a 7-coordinate geometry to eight Ba and one Cd atom. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Cd atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.18 Å. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Cd atom. In the eleventh Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the twelfth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba and three Cd atoms. In the thirteenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.15 Å. In the fourteenth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba, one Cd, and one Bi atom.