DOI: 10.17188/1672119
title: Materials Data on Mg14NbGa by Materials Project

description: Mg14NbGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. Both Mg–Nb bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are four shorter (3.13 Å) and six longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Nb, and one Ga atom to form distorted MgMg10NbGa cuboctahedra that share corners with eighteen MgMg10NbGa cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Nb2 cuboctahedra, a faceface with one NbMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.25 Å. The Mg–Nb bond length is 3.06 Å. The Mg–Ga bond length is 3.08 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Nb, and one Ga atom to form distorted MgMg10NbGa cuboctahedra that share corners with eighteen MgMg10NbGa cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Nb2 cuboctahedra, a faceface with one NbMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.25 Å. The Mg–Nb bond length is 3.06 Å. The Mg–Ga bond length is 3.08 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Nb, and one Ga atom to form distorted MgMg10NbGa cuboctahedra that share corners with eighteen MgMg10NbGa cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Nb2 cuboctahedra, a faceface with one NbMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are two shorter (3.11 Å) and three longer (3.14 Å) Mg–Mg bond lengths. The Mg–Nb bond length is 3.06 Å. The Mg–Ga bond length is 3.08 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10NbGa cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve MgMg10Ga2 cuboctahedra, edges with eighteen MgMg10NbGa cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg10Nb2 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.