DOI: 10.17188/1283486
title: Materials Data on Bi24Ru3Br20 by Materials Project

description: Ru3Bi20Br20(Bi)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of sixteen bismuth molecules and one Ru3Bi20Br20 framework. In the Ru3Bi20Br20 framework, there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.78–2.94 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. There are a spread of Ru–Bi bond distances ranging from 2.85–2.89 Å. In the third Ru site, Ru is bonded in an octahedral geometry to six Bi atoms. There are four shorter (2.64 Å) and two longer (2.68 Å) Ru–Bi bond lengths. There are twenty inequivalent Bi sites. In the first Bi site, Bi is bonded to one Ru and four Br atoms to form a mixture of edge and corner-sharing BiRuBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 3.03–3.16 Å. In the second Bi site, Bi is bonded to one Ru and four Br atoms to form a mixture of edge and corner-sharing BiRuBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 3.03–3.15 Å. In the third Bi site, Bi is bonded to one Ru and four Br atoms to form a mixture of edge and corner-sharing BiRuBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 3.02–3.15 Å. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru atom. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to two Ru and two Br atoms. There are one shorter (2.93 Å) and one longer (3.10 Å) Bi–Br bond lengths. In the sixth Bi site, Bi is bonded to one Ru and four Br atoms to form a mixture of edge and corner-sharing BiRuBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 3.05–3.07 Å. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four Bi and four Br atoms. There are two shorter (3.19 Å) and two longer (3.20 Å) Bi–Bi bond lengths. There are two shorter (3.37 Å) and two longer (3.38 Å) Bi–Br bond lengths. In the eighth Bi site, Bi is bonded in a distorted octahedral geometry to six Br atoms. There are a spread of Bi–Br bond distances ranging from 2.72–3.35 Å. In the ninth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the tenth Bi site, Bi is bonded in a 2-coordinate geometry to one Ru and one Br atom. The Bi–Br bond length is 3.35 Å. In the eleventh Bi site, Bi is bonded in a 4-coordinate geometry to two Ru and two Br atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Bi–Br bond lengths. In the twelfth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. Both Bi–Bi bond lengths are 3.10 Å. In the thirteenth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru atom. In the fourteenth Bi site, Bi is bonded to one Ru and four Br atoms to form a mixture of edge and corner-sharing BiRuBr4 square pyramids. There are three shorter (3.05 Å) and one longer (3.07 Å) Bi–Br bond lengths. In the fifteenth Bi site, Bi is bonded in a 4-coordinate geometry to two Ru and two Br atoms. There are one shorter (2.91 Å) and one longer (3.03 Å) Bi–Br bond lengths. In the sixteenth Bi site, Bi is bonded to one Ru and four Br atoms to form a mixture of edge and corner-sharing BiRuBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 3.02–3.15 Å. In the seventeenth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. In the eighteenth Bi site, Bi is bonded in a 4-coordinate geometry to two Ru and two Br atoms. There are one shorter (2.99 Å) and one longer (3.06 Å) Bi–Br bond lengths. In the nineteenth Bi site, Bi is bonded in a 2-coordinate geometry to one Ru and one Br atom. The Bi–Br bond length is 3.34 Å. In the twentieth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are twenty inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the second Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the third Br site, Br is bonded in a single-bond geometry to one Bi atom. In the fourth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in a single-bond geometry to one Bi atom. In the sixth Br site, Br is bonded in a water-like geometry to two Bi atoms. In the seventh Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the eighth Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the ninth Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the tenth Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the eleventh Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the twelfth Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the thirteenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the fourteenth Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the fifteenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the sixteenth Br site, Br is bonded in a 4-coordinate geometry to three Bi atoms. In the seventeenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the eighteenth Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the nineteenth Br site, Br is bonded in a distorted water-like geometry to two Bi atoms. In the twentieth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms.