DOE OSTI2020
Al23B50 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Al sites. In the first Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the second Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the third Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.42 Å. In the fourth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.47 Å. In the fifth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the sixth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the seventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.40 Å. In the eighth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.44 Å. In the ninth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.44 Å. In the tenth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.44 Å. In the eleventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.41 Å. In the twelfth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.35–2.41 Å. There are twenty-five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the sixth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. All B–B bond lengths are 1.73 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. Both B–B bond lengths are 1.73 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the eleventh B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.73 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the thirteenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.76 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fifteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the sixteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the seventeenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the eighteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the nineteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the twentieth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the twenty-first B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-second B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the twenty-third B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-fifth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å.