Materials Data on ScMnCr by Materials Project

Abstract

ScCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are three shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are one shorter (2.94 Å) and two longer (3.05 Å) Sc–Sc bond lengths. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. All Sc–Sc bond lengths are 3.05 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. Both Sc–Sc bond lengths are 3.05 Å. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. The Sc–Sc bond length is 2.94 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Sc, two equivalent Cr, and four Mn atoms to form CrSc6Mn4Cr2 cuboctahedra that share corners with four equivalent CrSc6Mn2Cr4 cuboctahedra, corners with eight MnSc6Cr6 cuboctahedra, edges with six equivalent CrSc6Mn4Cr2 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with twelve MnSc6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.50 Å. In the second Cr site, Cr is bonded to six Sc, four Cr, and two equivalent Mn atoms to form CrSc6Mn2Cr4 cuboctahedra that share corners with eight CrSc6Mn4Cr2 cuboctahedra, corners with ten MnSc6Mn4Cr2 cuboctahedra, edges with two equivalent CrSc6Mn2Cr4 cuboctahedra, edges with four equivalent MnSc6Mn4Cr2 cuboctahedra, faces with eight MnSc6Cr6 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are one shorter (2.43 Å) and one longer (2.55 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Sc and six Cr atoms to form MnSc6Cr6 cuboctahedra that share corners with four equivalent CrSc6Mn4Cr2 cuboctahedra, corners with fourteen MnSc6Cr6 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with four equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with fourteen CrSc6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Sc, two equivalent Cr, and four Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with eight MnSc6Cr6 cuboctahedra, corners with ten CrSc6Mn4Cr2 cuboctahedra, edges with two equivalent MnSc6Mn4Cr2 cuboctahedra, edges with four equivalent CrSc6Mn2Cr4 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with ten MnSc6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the third Mn site, Mn is bonded to six Sc, two equivalent Cr, and four equivalent Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with six MnSc6Cr6 cuboctahedra, corners with twelve CrSc6Mn4Cr2 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with eight equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra.