Materials Data on K11(In2Bi3)3 by Materials Project

Abstract

K11In6Bi9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three In and six Bi atoms. There are a spread of K–In bond distances ranging from 3.72–3.95 Å. There are a spread of K–Bi bond distances ranging from 3.71–3.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to two In and six Bi atoms. There are one shorter (3.78 Å) and one longer (3.93 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.59–3.94 Å. In the third K site, K is bonded in a 8-coordinate geometry to two In and six Bi atoms. There are one shorter (3.76 Å) and one longer (3.98 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.70–4.07 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to one In and five Bi atoms. The K–In bond length is 3.62 Å. There are a spread of K–Bi bond distances ranging from 3.71–4.09 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.89 Å) and one longer (3.90 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–3.84 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to three In and six Bi atoms. There are a spread of K–In bond distances ranging from 3.73–3.96 Å. There are a spread of K–Bi bond distances ranging from 3.66–4.03 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to one In and four Bi atoms. The K–In bond length is 3.76 Å. There are a spread of K–Bi bond distances ranging from 3.81–3.94 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to two In and five Bi atoms. There are one shorter (3.84 Å) and one longer (4.02 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.63–4.18 Å. In the ninth K site, K is bonded in a 7-coordinate geometry to two In and six Bi atoms. There are one shorter (3.76 Å) and one longer (4.04 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–4.05 Å. In the tenth K site, K is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of K–Bi bond distances ranging from 3.54–3.68 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to two equivalent In and six Bi atoms. Both K–In bond lengths are 3.85 Å. There are a spread of K–Bi bond distances ranging from 3.65–3.92 Å. In the twelfth K site, K is bonded in a 8-coordinate geometry to four In and four Bi atoms. There are two shorter (3.67 Å) and two longer (3.89 Å) K–In bond lengths. There are two shorter (3.78 Å) and two longer (3.80 Å) K–Bi bond lengths. There are six inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to five K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 9-coordinate geometry to four K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the third In site, In is bonded in a 7-coordinate geometry to three K, one In, and three Bi atoms. The In–In bond length is 2.95 Å. There are a spread of In–Bi bond distances ranging from 3.06–3.11 Å. In the fourth In site, In is bonded in a 5-coordinate geometry to three K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.09 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three K, one In, and three Bi atoms. The In–In bond length is 2.98 Å. There are a spread of In–Bi bond distances ranging from 3.06–3.14 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to three K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.97–3.16 Å. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five K and two In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the eighth Bi site, Bi is bonded in a 10-coordinate geometry to seven K and three In atoms. In the ninth Bi site, Bi is bonded in a 10-coordinate geometry to eight K and two In atoms.