Materials Data on Sr21(Cd2Bi9)2 by Materials Project

Abstract

Sr21(Cd2Bi9)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.61 Å. There are a spread of Sr–Bi bond distances ranging from 3.34–3.68 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.46–3.86 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.98 Å. There are a spread of Sr–Bi bond distances ranging from 3.36–4.02 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.31–4.00 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 4.01 Å. There are a spread of Sr–Bi bond distances ranging from 3.29–3.61 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.33–3.66 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.29–4.03 Å. In the eighth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sr–Bi bond distances ranging from 3.35–3.63 Å. In the ninth Sr site, Sr is bonded in a 5-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.61 Å) and one longer (3.86 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.37–3.73 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.35–4.10 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Sr–Cd bond lengths are 3.88 Å. There are a spread of Sr–Bi bond distances ranging from 3.54–3.89 Å. In the twelfth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Sr–Cd bond lengths are 3.59 Å. There are a spread of Sr–Bi bond distances ranging from 3.61–3.89 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to six Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.01–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Sr, one Cd, and four Bi atoms. The Cd–Cd bond length is 2.98 Å. There are a spread of Cd–Bi bond distances ranging from 3.00–3.05 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Sr, one Cd, and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.13 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Sr and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Sr, one Cd, and one Bi atom. The Bi–Bi bond length is 3.10 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the eighth Bi site, Bi is bonded in a 2-coordinate geometry to seven Sr and one Bi atom. The Bi–Bi bond length is 3.10 Å. In the ninth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr and two Cd atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Bi atom. The Bi–Bi bond length is 3.18 Å. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Sr and three Cd atoms. In the twelfth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the thirteenth Bi site, Bi is bonded in a 8-coordinate geometry to seven Sr and one Cd atom. In the fourteenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Bi atom. The Bi–Bi bond length is 3.14 Å.