Materials Data on K4Ba2SnBi4 by Materials Project

Abstract

K4Ba2SnBi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.