DOI: 10.17188/1652864
title: Materials Data on SmGd(MnNi4)2 by Materials Project

description: GdSm(MnNi4)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to three Mn and fifteen Ni atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Gd–Mn bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.87–3.18 Å. Sm is bonded in a 6-coordinate geometry to three Mn and fifteen Ni atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Sm–Mn bond lengths. There are three shorter (2.89 Å) and twelve longer (3.18 Å) Sm–Ni bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to one Gd, two equivalent Sm, and nine Ni atoms to form distorted MnSm2GdNi9 cuboctahedra that share corners with twenty-one NiSmGd2Mn3Ni6 cuboctahedra, edges with six MnSm2GdNi9 cuboctahedra, faces with two equivalent MnSm2GdNi9 cuboctahedra, and faces with twenty-one NiSmGd2Mn3Ni6 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.45–2.89 Å. In the second Mn site, Mn is bonded to two equivalent Gd, one Sm, and nine Ni atoms to form distorted MnSmGd2Ni9 cuboctahedra that share corners with twenty-one NiSmGd2Mn3Ni6 cuboctahedra, edges with six MnSm2GdNi9 cuboctahedra, faces with two equivalent MnSmGd2Ni9 cuboctahedra, and faces with twenty-one NiSmGd2Mn3Ni6 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.45–2.88 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Gd, one Sm, three Mn, and six Ni atoms to form NiSmGd2Mn3Ni6 cuboctahedra that share corners with nine MnSm2GdNi9 cuboctahedra, corners with twelve NiGd4Mn2Ni6 cuboctahedra, edges with six NiSmGd2Mn3Ni6 cuboctahedra, faces with three MnSm2GdNi9 cuboctahedra, and faces with twenty NiSmGd2Mn3Ni6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to one Gd, two equivalent Sm, three Mn, and six Ni atoms to form NiSm2GdMn3Ni6 cuboctahedra that share corners with nine MnSm2GdNi9 cuboctahedra, corners with twelve NiSm4Mn2Ni6 cuboctahedra, edges with six NiSmGd2Mn3Ni6 cuboctahedra, faces with three MnSm2GdNi9 cuboctahedra, and faces with twenty NiSm2GdMn3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four equivalent Gd, two equivalent Mn, and six Ni atoms to form distorted NiGd4Mn2Ni6 cuboctahedra that share corners with four equivalent MnSmGd2Ni9 cuboctahedra, corners with twenty NiSmGd2Mn3Ni6 cuboctahedra, edges with ten NiSm2Gd2Mn2Ni6 cuboctahedra, faces with six MnSm2GdNi9 cuboctahedra, and faces with sixteen NiSmGd2Mn3Ni6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.53 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Sm, two equivalent Mn, and six Ni atoms to form distorted NiSm4Mn2Ni6 cuboctahedra that share corners with four equivalent MnSm2GdNi9 cuboctahedra, corners with twenty NiSm2GdMn3Ni6 cuboctahedra, edges with ten NiSm2Gd2Mn2Ni6 cuboctahedra, faces with six MnSm2GdNi9 cuboctahedra, and faces with sixteen NiSmGd2Mn3Ni6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.53 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Gd, two equivalent Sm, two equivalent Mn, and six Ni atoms to form distorted NiSm2Gd2Mn2Ni6 cuboctahedra that share corners with four equivalent MnSmGd2Ni9 cuboctahedra, corners with twenty NiSm2GdMn3Ni6 cuboctahedra, edges with ten NiSm2Gd2Mn2Ni6 cuboctahedra, faces with six MnSm2GdNi9 cuboctahedra, and faces with sixteen NiSmGd2Mn3Ni6 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Gd, two equivalent Sm, two equivalent Mn, and six Ni atoms to form distorted NiSm2Gd2Mn2Ni6 cuboctahedra that share corners with four equivalent MnSm2GdNi9 cuboctahedra, corners with twenty NiSmGd2Mn3Ni6 cuboctahedra, edges with ten NiSm2Gd2Mn2Ni6 cuboctahedra, faces with six MnSm2GdNi9 cuboctahedra, and faces with sixteen NiSmGd2Mn3Ni6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.53 Å) Ni–Ni bond lengths.