DOI: 10.17188/1653822
title: Materials Data on Mg14NiSn by Materials Project

description: Mg14NiSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SnMg10Ni2 cuboctahedra, corners with twenty-two MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent NiMg10Sn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Sn2 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with two equivalent SnMg10Ni2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Sn atoms to form distorted MgMg8Ni2Sn2 cuboctahedra that share corners with twenty MgMg12 cuboctahedra, edges with two equivalent NiMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Ni2 cuboctahedra, edges with ten MgMg8Ni2Sn2 cuboctahedra, faces with two equivalent NiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ni2 cuboctahedra, and faces with twelve MgMg8Ni2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.15 Å. There are one shorter (3.07 Å) and one longer (3.16 Å) Mg–Ni bond lengths. There are one shorter (3.06 Å) and one longer (3.18 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Ni2 cuboctahedra, corners with twelve MgMg8Ni2Sn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.24 Å. In the fifth Mg site, Mg is bonded to six Mg, one Ni, and one Sn atom to form distorted MgMg6NiSn cuboctahedra that share a cornercorner with one SnMg10Ni2 cuboctahedra, corners with two equivalent NiMg10Sn2 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, an edgeedge with one NiMg10Sn2 cuboctahedra, an edgeedge with one SnMg10Ni2 cuboctahedra, edges with eight MgMg12 cuboctahedra, a faceface with one SnMg10Ni2 cuboctahedra, and faces with eleven MgMg12 cuboctahedra. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.97 Å. The Mg–Sn bond length is 3.03 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Ni bond length is 2.97 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Sn atom to form distorted MgMg11Sn cuboctahedra that share corners with fourteen MgMg11Sn cuboctahedra, edges with two equivalent SnMg10Ni2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one SnMg10Ni2 cuboctahedra, faces with three equivalent NiMg10Sn2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Sn bond length is 3.12 Å. Ni is bonded to ten Mg and two equivalent Sn atoms to form distorted NiMg10Sn2 cuboctahedra that share corners with six equivalent NiMg10Sn2 cuboctahedra, corners with twenty MgMg12 cuboctahedra, edges with two equivalent SnMg10Ni2 cuboctahedra, edges with eight MgMg8Ni2Sn2 cuboctahedra, faces with two equivalent SnMg10Ni2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Ni–Sn bond lengths are 3.14 Å. Sn is bonded to ten Mg and two equivalent Ni atoms to form distorted SnMg10Ni2 cuboctahedra that share corners with six equivalent SnMg10Ni2 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with two equivalent NiMg10Sn2 cuboctahedra, edges with twelve MgMg8Ni2Sn2 cuboctahedra, faces with two equivalent NiMg10Sn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.