Materials Data on Ce2Mn7Al10 by Materials Project

Abstract

Al10Ce2Mn7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Mn and nine Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.18–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.02–3.19 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five Mn and eleven Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.17–3.49 Å. There are a spread of Ce–Al bond distances ranging from 3.10–3.41 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, three Mn, and seven Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.61 Å. There are a spread of Mn–Al bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.50 Å. There are a spread of Mn–Al bond distances ranging from 2.54–2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, four Mn, and five Al atoms. Both Mn–Mn bond lengths are 2.64 Å. There are two shorter (2.60 Å) and three longer (2.61 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to three Ce, three Mn, and six Al atoms to form distorted MnCe3Mn3Al6 cuboctahedra that share corners with two equivalent MnCe3Mn3Al6 cuboctahedra, corners with five equivalent AlCe3Mn4Al5 cuboctahedra, an edgeedge with one AlCe3Mn4Al5 cuboctahedra, edges with four MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.70 Å. In the fifth Mn site, Mn is bonded to three Ce, two equivalent Mn, and seven Al atoms to form distorted MnCe3Mn2Al7 cuboctahedra that share corners with two equivalent MnCe3Mn2Al7 cuboctahedra, corners with six equivalent AlCe3Mn4Al5 cuboctahedra, edges with four equivalent MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four equivalent MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.62–2.67 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to one Ce, six Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.01 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ce, four Mn, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two Ce, five Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.72 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two Ce, five Mn, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ce, four Mn, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.69 Å. In the sixth Al site, Al is bonded to three Ce, four Mn, and five Al atoms to form distorted AlCe3Mn4Al5 cuboctahedra that share corners with two equivalent AlCe3Mn4Al5 cuboctahedra, corners with eight MnCe3Mn3Al6 cuboctahedra, an edgeedge with one MnCe3Mn3Al6 cuboctahedra, edges with two equivalent AlCe3Mn4Al5 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with three MnCe3Mn3Al6 cuboctahedra.