Materials Data on MnInCu by Materials Project

Abstract

MnCuIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Cu and six In atoms to form distorted MnIn6Cu6 cuboctahedra that share corners with fourteen MnIn6Cu6 cuboctahedra, edges with six MnIn6Cu6 cuboctahedra, faces with four equivalent MnMn4In6Cu2 cuboctahedra, and faces with eight equivalent CuMn2In6Cu4 cuboctahedra. There are a spread of Mn–Cu bond distances ranging from 2.48–2.67 Å. There are two shorter (2.86 Å) and four longer (2.95 Å) Mn–In bond lengths. In the second Mn site, Mn is bonded to four Mn, two equivalent Cu, and six In atoms to form distorted MnMn4In6Cu2 cuboctahedra that share corners with six equivalent CuMn2In6Cu4 cuboctahedra, corners with eight MnIn6Cu6 cuboctahedra, edges with two equivalent MnMn4In6Cu2 cuboctahedra, edges with four equivalent CuMn2In6Cu4 cuboctahedra, faces with two equivalent CuMn2In6Cu4 cuboctahedra, and faces with ten MnIn6Cu6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.53–2.65 Å. Both Mn–Cu bond lengths are 2.50 Å. There are a spread of Mn–In bond distances ranging from 2.90–3.04 Å. In the third Mn site, Mn is bonded to four equivalent Mn, two equivalent Cu, and six In atoms to form distorted MnMn4In6Cu2 cuboctahedra that share corners with six MnIn6Cu6 cuboctahedra, corners with eight equivalent CuMn2In6Cu4 cuboctahedra, edges with six MnIn6Cu6 cuboctahedra, faces with four equivalent CuMn2In6Cu4 cuboctahedra, and faces with eight equivalent MnMn4In6Cu2 cuboctahedra. Both Mn–Cu bond lengths are 2.55 Å. There are two shorter (2.92 Å) and four longer (2.98 Å) Mn–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Mn, two equivalent Cu, and six In atoms. Both Cu–Cu bond lengths are 2.47 Å. There are a spread of Cu–In bond distances ranging from 3.01–3.14 Å. In the second Cu site, Cu is bonded to two equivalent Mn, four Cu, and six In atoms to form distorted CuMn2In6Cu4 cuboctahedra that share corners with four equivalent CuMn2In6Cu4 cuboctahedra, corners with ten MnMn4In6Cu2 cuboctahedra, edges with two equivalent CuMn2In6Cu4 cuboctahedra, edges with four equivalent MnMn4In6Cu2 cuboctahedra, faces with four equivalent CuMn2In6Cu4 cuboctahedra, and faces with eight MnIn6Cu6 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.85–3.01 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are a spread of In–In bond distances ranging from 2.90–3.21 Å. In the second In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. The In–In bond length is 3.02 Å. In the third In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. There are two shorter (3.05 Å) and one longer (3.06 Å) In–Cu bond lengths. There are two shorter (3.15 Å) and one longer (3.21 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are two shorter (3.01 Å) and one longer (3.14 Å) In–Cu bond lengths. The In–In bond length is 3.21 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. There are one shorter (2.86 Å) and two longer (2.98 Å) In–Mn bond lengths. There are a spread of In–Cu bond distances ranging from 2.85–3.06 Å. There are one shorter (3.02 Å) and two longer (3.15 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are a spread of In–Mn bond distances ranging from 2.90–2.95 Å. There are two shorter (3.01 Å) and one longer (3.14 Å) In–Cu bond lengths. The In–In bond length is 2.90 Å.