DOI: 10.17188/1726580
title: Materials Data on Th8(Al21Fe2)3 by Materials Project

description: Th8(Fe2Al21)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.15–3.54 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.13–3.46 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.11–3.64 Å. In the fourth Th site, Th is bonded in a 7-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.12–3.61 Å. In the fifth Th site, Th is bonded in a 11-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.10–3.51 Å. In the sixth Th site, Th is bonded in a 7-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.09–3.55 Å. In the seventh Th site, Th is bonded in a 1-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.09–3.50 Å. In the eighth Th site, Th is bonded in a 10-coordinate geometry to fifteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.11–3.47 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.26–2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.26–2.59 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.25–2.57 Å. In the fourth Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.26–2.63 Å. In the fifth Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.31–2.60 Å. In the sixth Fe site, Fe is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.63 Å. There are forty-three inequivalent Al sites. In the first Al site, Al is bonded to four Th and eight Al atoms to form distorted AlTh4Al8 cuboctahedra that share corners with four AlTh4Al8 cuboctahedra, edges with two equivalent AlTh2Al10 cuboctahedra, and faces with four AlTh4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–3.03 Å. In the second Al site, Al is bonded to four Th and eight Al atoms to form a mixture of distorted face and corner-sharing AlTh4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–3.08 Å. In the third Al site, Al is bonded to four Th and eight Al atoms to form AlTh4Al8 cuboctahedra that share corners with four AlTh4Al8 cuboctahedra, an edgeedge with one AlTh2Al10 cuboctahedra, and faces with four AlTh4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–3.03 Å. In the fourth Al site, Al is bonded to four Th and eight Al atoms to form distorted AlTh4Al8 cuboctahedra that share corners with four AlTh4Al8 cuboctahedra, an edgeedge with one AlTh2Al10 cuboctahedra, and faces with four AlTh4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two Th and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.87 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to two Th and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to two Th, one Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.87 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to two Th and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Th, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.03 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Th, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.97 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Th, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.96 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Th, two Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.97 Å. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Th, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Th, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.98 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Th, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.95 Å. In the sixteenth Al site, Al is bonded in a 12-coordinate geometry to two Th, two Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å. In the seventeenth Al site, Al is bonded in a 2-coordinate geometry to two Th, two Fe, and six Al atoms. In the eighteenth Al site, Al is bonded in a 1-coordinate geometry to two Th, one Fe, and six Al atoms. In the nineteenth Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the twentieth Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the twenty-first Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the twenty-second Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the twenty-third Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the twenty-fourth Al site, Al is bonded in a 10-coordinate geometry to two Th, two Fe, and six Al atoms. In the twenty-fifth Al site, Al is bonded in a 2-coordinate geometry to two Fe and five Al atoms. The Al–Al bond length is 2.67 Å. In the twenty-sixth Al site, Al is bonded in a 1-coordinate geometry to one Fe and five Al atoms. The Al–Al bond length is 2.66 Å. In the twenty-seventh Al site, Al is bonded in a 1-coordinate geometry to one Fe and five Al atoms. The Al–Al bond length is 2.66 Å. In the twenty-eighth Al site, Al is bonded in a 3-coordinate geometry to three Fe and four Al atoms. In the twenty-ninth Al site, Al is bonded in a linear geometry to two Th, two Fe, and eight Al atoms. In the thirtieth Al site, Al is bonded in a linear geometry to two Th, two Fe, and eight Al atoms. In the thirty-first Al site, Al is bonded in a 9-coordinate geometry to two Th and seven Al atoms. The Al–Al bond length is 2.58 Å. In the thirty-second Al site, Al is bonded in a 9-coordinate geometry to two Th and seven Al atoms. The Al–Al bond length is 2.60 Å. In the thirty-third Al site, Al is bonded in a 9-coordinate geometry to two Th and seven Al atoms. The Al–Al bond length is 2.61 Å. In the thirty-fourth Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the thirty-fifth Al site, Al is bonded in a 9-coordinate geometry to two Th and seven Al atoms. The Al–Al bond length is 2.59 Å. In the thirty-sixth Al site, Al is bonded in a 9-coordinate geometry to two Th and seven Al atoms. The Al–Al bond length is 2.59 Å. In the thirty-seventh Al site, Al is bonded in a 9-coordinate geometry to two Th and seven Al atoms. The Al–Al bond length is 2.60 Å. In the thirty-eighth Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and six Al atoms. In the thirty-ninth Al site, Al is bonded to two Th and ten Al atoms to form distorted edge-sharing AlTh2Al10 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.56 Å) Al–Al bond lengths. In the fortieth Al site, Al is bonded in a distorted single-bond geometry to two Th, one Fe, and nine Al atoms. The Al–Al bond length is 2.54 Å. In the forty-first Al site, Al is bonded in a 9-coordinate geometry to nine Al atoms. In the forty-second Al site, Al is bonded in a 9-coordinate geometry to nine Al atoms. In the forty-third Al site, Al is bonded in a 9-coordinate geometry to nine Al atoms.