Materials Data on BaSn2Bi by Materials Project

Abstract

BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.