Materials Data on Pr3(Al7Cu2)4 by Materials Project

Abstract

Pr3(Cu2Al7)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to five Cu and fifteen Al atoms. There are a spread of Pr–Cu bond distances ranging from 3.43–3.56 Å. There are a spread of Pr–Al bond distances ranging from 3.21–3.38 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Cu and fourteen Al atoms. There are two shorter (3.40 Å) and four longer (3.56 Å) Pr–Cu bond lengths. There are a spread of Pr–Al bond distances ranging from 3.22–3.37 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.57–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.59 Å. There are a spread of Cu–Al bond distances ranging from 2.61–2.71 Å. In the third Cu site, Cu is bonded to two Pr and ten Al atoms to form distorted CuPr2Al10 cuboctahedra that share corners with three equivalent CuPr2Al10 cuboctahedra, corners with three AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al8Cu2 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.58–2.88 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, two equivalent Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and six Al atoms. The Al–Al bond length is 2.71 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.67 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. In the ninth Al site, Al is bonded to two Pr, two equivalent Cu, and eight Al atoms to form distorted AlPr2Al8Cu2 cuboctahedra that share a cornercorner with one CuPr2Al10 cuboctahedra, corners with five AlPr2Al10 cuboctahedra, and faces with two equivalent CuPr2Al10 cuboctahedra.