Materials Data on Sc3(MnNi2)2 by Materials Project

Abstract

Sc3(MnNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, four Mn, and eight Ni atoms. There are a spread of Sc–Sc bond distances ranging from 2.98–3.05 Å. There are three shorter (2.92 Å) and one longer (2.94 Å) Sc–Mn bond lengths. There are a spread of Sc–Ni bond distances ranging from 2.83–2.96 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Mn, and seven Ni atoms. The Sc–Sc bond length is 3.05 Å. There are a spread of Sc–Mn bond distances ranging from 2.87–2.95 Å. There are a spread of Sc–Ni bond distances ranging from 2.84–2.95 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, three equivalent Mn, and nine Ni atoms. There are a spread of Sc–Sc bond distances ranging from 2.99–3.05 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Sc–Mn bond lengths. There are a spread of Sc–Ni bond distances ranging from 2.84–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted MnSc6Mn2Ni4 cuboctahedra that share corners with six MnSc6Mn2Ni4 cuboctahedra, corners with twelve NiSc6Mn2Ni4 cuboctahedra, edges with six MnSc6Mn2Ni4 cuboctahedra, faces with four equivalent MnSc6Mn2Ni4 cuboctahedra, and faces with fourteen NiSc6Mn2Ni4 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. All Mn–Ni bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to six Sc and six Ni atoms to form distorted MnSc6Ni6 cuboctahedra that share corners with eight MnSc6Mn2Ni4 cuboctahedra, corners with ten NiSc6Mn2Ni4 cuboctahedra, edges with six MnSc6Mn2Ni4 cuboctahedra, a faceface with one MnSc6Mn2Ni4 cuboctahedra, and faces with seventeen NiSc6Mn2Ni4 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.42–2.46 Å. In the third Mn site, Mn is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted MnSc6Mn2Ni4 cuboctahedra that share corners with eight MnSc6Ni6 cuboctahedra, corners with ten NiSc6Mn2Ni4 cuboctahedra, edges with two equivalent MnSc6Mn2Ni4 cuboctahedra, edges with four equivalent NiSc6Mn2Ni4 cuboctahedra, faces with six MnSc6Mn2Ni4 cuboctahedra, and faces with twelve NiSc6Mn3Ni3 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Mn–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted NiSc6Mn2Ni4 cuboctahedra that share corners with five MnSc6Mn2Ni4 cuboctahedra, corners with thirteen NiSc6Mn2Ni4 cuboctahedra, edges with two equivalent MnSc6Mn2Ni4 cuboctahedra, edges with four equivalent NiSc6Mn2Ni4 cuboctahedra, faces with six MnSc6Mn2Ni4 cuboctahedra, and faces with twelve NiSc6Mn3Ni3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.53 Å. In the second Ni site, Ni is bonded to six Sc, three Mn, and three Ni atoms to form distorted NiSc6Mn3Ni3 cuboctahedra that share corners with six MnSc6Mn2Ni4 cuboctahedra, corners with twelve NiSc6Mn2Ni4 cuboctahedra, edges with six equivalent NiSc6Mn3Ni3 cuboctahedra, faces with nine MnSc6Mn2Ni4 cuboctahedra, and faces with nine NiSc6Mn2Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Sc, two equivalent Mn, and four Ni atoms to form distorted NiSc6Mn2Ni4 cuboctahedra that share corners with four equivalent MnSc6Ni6 cuboctahedra, corners with fourteen NiSc6Mn2Ni4 cuboctahedra, edges with six equivalent NiSc6Mn2Ni4 cuboctahedra, faces with six equivalent MnSc6Ni6 cuboctahedra, and faces with twelve NiSc6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to six Sc, four Mn, and two equivalent Ni atoms to form distorted NiSc6Mn4Ni2 cuboctahedra that share corners with four equivalent MnSc6Ni6 cuboctahedra, corners with fourteen NiSc6Mn2Ni4 cuboctahedra, edges with six NiSc6Mn2Ni4 cuboctahedra, faces with eight NiSc6Mn2Ni4 cuboctahedra, and faces with ten MnSc6Mn2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted NiSc6Mn2Ni4 cuboctahedra that share corners with six MnSc6Mn2Ni4 cuboctahedra, corners with twelve NiSc6Mn2Ni4 cuboctahedra, edges with six NiSc6Mn2Ni4 cuboctahedra, faces with seven MnSc6Mn2Ni4 cuboctahedra, and faces with eleven NiSc6Mn2Ni4 cuboctahedra.