DOI: 10.17188/1263247
title: Materials Data on Li4Mg23B54 by Materials Project

description: Li4Mg23B54 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two MgB12 cuboctahedra, and faces with six equivalent LiB12 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.49 Å) Li–B bond lengths. In the second Li site, Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two MgB12 cuboctahedra, and faces with six equivalent LiB12 cuboctahedra. All Li–B bond lengths are 2.48 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with six equivalent LiB12 cuboctahedra, edges with six equivalent MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.51 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded to twelve B atoms to form a mixture of edge and face-sharing MgB12 cuboctahedra. All Mg–B bond lengths are 2.50 Å. In the third Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with six equivalent LiB12 cuboctahedra, edges with six equivalent MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.53 Å) Mg–B bond lengths. In the fourth Mg site, Mg is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing MgB12 cuboctahedra. All Mg–B bond lengths are 2.50 Å. In the fifth Mg site, Mg is bonded to twelve B atoms to form a mixture of edge and face-sharing MgB12 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.50 Å) Mg–B bond lengths. In the sixth Mg site, Mg is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing MgB12 cuboctahedra. All Mg–B bond lengths are 2.50 Å. In the seventh Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with six equivalent LiB12 cuboctahedra, edges with six equivalent MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven equivalent MgB12 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.52 Å) Mg–B bond lengths. In the eighth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with six equivalent LiB12 cuboctahedra, edges with six equivalent MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.52 Å) Mg–B bond lengths. In the ninth Mg site, Mg is bonded to twelve B atoms to form a mixture of edge and face-sharing MgB12 cuboctahedra. All Mg–B bond lengths are 2.50 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Mg, and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to six Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Mg, and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the eighth B site, B is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Mg, and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the tenth B site, B is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Mg, and three equivalent B atoms. All B–B bond lengths are 1.77 Å.