DOI: 10.17188/1282564
title: Materials Data on Rb28(Mg3In17)3 by Materials Project

description: Rb28(Mg3In17)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. The Rb–Rb bond length is 4.55 Å. There are a spread of Rb–In bond distances ranging from 3.74–4.30 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. The Rb–Rb bond length is 4.55 Å. There are a spread of Rb–In bond distances ranging from 3.73–4.25 Å. In the third Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.95 Å) and one longer (4.03 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.81–4.07 Å. In the fourth Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.96 Å) and one longer (3.99 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.75–4.07 Å. In the fifth Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.94 Å) and one longer (3.95 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.79–4.10 Å. In the sixth Rb site, Rb is bonded in a 11-coordinate geometry to one Mg and ten In atoms. The Rb–Mg bond length is 3.93 Å. There are a spread of Rb–In bond distances ranging from 3.83–4.08 Å. In the seventh Rb site, Rb is bonded in a 9-coordinate geometry to six Rb and nine In atoms. There are a spread of Rb–Rb bond distances ranging from 4.51–4.57 Å. There are a spread of Rb–In bond distances ranging from 4.04–4.30 Å. In the eighth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.74–4.30 Å. In the ninth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.77–4.27 Å. In the tenth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.76–4.28 Å. In the eleventh Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.94 Å) and one longer (4.03 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.83–4.07 Å. In the twelfth Rb site, Rb is bonded in a 11-coordinate geometry to one Mg and ten In atoms. The Rb–Mg bond length is 3.92 Å. There are a spread of Rb–In bond distances ranging from 3.83–4.07 Å. In the thirteenth Rb site, Rb is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Rb–In bond distances ranging from 4.04–4.28 Å. In the fourteenth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.74–4.28 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, two Mg, and eight In atoms to form distorted MgRb2Mg2In8 cuboctahedra that share corners with two equivalent MgRb2MgIn9 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with two MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.09–3.39 Å. In the second Mg site, Mg is bonded to two equivalent Rb, two Mg, and eight In atoms to form distorted MgRb2Mg2In8 cuboctahedra that share corners with two equivalent MgRb2MgIn9 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.19 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.12–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.07–3.39 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with two equivalent MgRb2Mg2In8 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with four MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.06–3.37 Å. In the fifth Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with two equivalent MgRb2Mg2In8 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with four MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. The Mg–Mg bond length is 3.19 Å. There are a spread of Mg–In bond distances ranging from 3.05–3.36 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, two Mg, and eight In atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–In bond distances ranging from 3.10–3.38 Å. In the seventh Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with two equivalent MgRb2Mg2In8 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.09–3.40 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to four Rb and six In atoms. There are a spread of Mg–In bond distances ranging from 3.04–3.11 Å. In the ninth Mg site, Mg is bonded to two equivalent Rb, two Mg, and eight In atoms to form distorted MgRb2Mg2In8 cuboctahedra that share corners with two equivalent MgRb2MgIn9 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.12–3.36 Å. There are thirty inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. There are a spread of In–In bond distances ranging from 3.29–3.38 Å. In the second In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. There are a spread of In–In bond distances ranging from 3.06–3.32 Å. In the third In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms. There are a spread of In–In bond distances ranging from 3.04–3.18 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and six In atoms. There are two shorter (3.21 Å) and two longer (3.37 Å) In–In bond lengths. In the fifth In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share corners with two MgRb2MgIn9 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with four MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.23 Å) and one longer (3.33 Å) In–In bond lengths. In the sixth In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share a cornercorner with one MgRb2MgIn9 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with three MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are two shorter (3.29 Å) and one longer (3.36 Å) In–In bond lengths. In the seventh In site, In is bonded to six Rb and six In atoms to form InRb6In6 cuboctahedra that share corners with four MgRb2Mg2In8 cuboctahedra, edges with six InRb6Mg2In4 cuboctahedra, and a faceface with one InRb6In6 cuboctahedra. There are a spread of In–In bond distances ranging from 3.05–3.33 Å. In the eighth In site, In is bonded to six Rb and six In atoms to form InRb6In6 cuboctahedra that share corners with three MgRb2Mg2In8 cuboctahedra, edges with six InRb6Mg2In4 cuboctahedra, and a faceface with one InRb6In6 cuboctahedra. There are a spread of In–In bond distances ranging from 3.05–3.33 Å. In the ninth In site, In is bonded in a 10-coordinate geometry to four Rb, three Mg, and three In atoms. There are one shorter (3.06 Å) and two longer (3.08 Å) In–In bond lengths. In the tenth In site, In is bonded in a 2-coordinate geometry to four Rb, two Mg, and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.17 Å. In the eleventh In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms. There are one shorter (3.03 Å) and two longer (3.04 Å) In–In bond lengths. In the twelfth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, three Mg, and seven In atoms. There are a spread of In–In bond distances ranging from 3.16–3.41 Å. In the thirteenth In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. There are one shorter (3.21 Å) and one longer (3.30 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. The In–In bond length is 3.23 Å. In the fifteenth In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms. There are one shorter (3.04 Å) and one longer (3.18 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms. The In–In bond length is 3.04 Å. In the seventeenth In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) In–In bond lengths. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. Both In–In bond lengths are 3.04 Å. In the nineteenth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and six In atoms. Both In–In bond lengths are 3.36 Å. In the twentieth In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share corners with two MgRb2Mg2In8 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with four MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. The In–In bond length is 3.24 Å. In the twenty-first In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share corners with two MgRb2Mg2In8 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.29 Å) and one longer (3.36 Å) In–In bond lengths. In the twenty-second In site, In is bonded in a 2-coordinate geometry to four Rb, two Mg, and four In atoms. The In–In bond length is 3.09 Å. In the twenty-third In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. The In–In bond length is 3.07 Å. In the twenty-fourth In site, In is bonded in a 11-coordinate geometry to four Rb, two Mg, and five In atoms. There are one shorter (3.09 Å) and one longer (3.44 Å) In–In bond lengths. In the twenty-fifth In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms. In the twenty-sixth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, three Mg, and seven In atoms. The In–In bond length is 3.15 Å. In the twenty-seventh In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms. The In–In bond length is 3.03 Å. In the twenty-eighth In site, In is bonded in a 10-coordinate geometry to four Rb, three Mg, and three In atoms. In the twenty-ninth In site, In is bonded in a distorted q6 geometry to four Rb and six In atoms. In the thirtieth In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms.