DOI: 10.17188/1674704
title: Materials Data on Mg14MnGa by Materials Project

description: Mg14MnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten 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 GaMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent MnMg10Ga2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Ga atoms to form distorted MgMg8Mn2Ga2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Ga2 cuboctahedra, faces with two equivalent MnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.15 Å. There are one shorter (3.10 Å) and one longer (3.18 Å) Mg–Mn bond lengths. There are one shorter (3.12 Å) and one longer (3.16 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Ga2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Ga2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Mn, and one Ga atom to form distorted MgMg10MnGa cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Ga2 cuboctahedra, a faceface with one GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. The Mg–Mn bond length is 3.04 Å. The Mg–Ga bond length is 3.04 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Mn, and one Ga atom to form distorted MgMg10MnGa cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Ga2 cuboctahedra, a faceface with one GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. The Mg–Mn bond length is 3.04 Å. The Mg–Ga bond length is 3.04 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one MnMg10Ga2 cuboctahedra, faces with three equivalent GaMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Mn bond length is 3.07 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Ga atom to form distorted MgMg11Ga cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one GaMg10Mn2 cuboctahedra, faces with three equivalent MnMg10Ga2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Ga bond length is 3.09 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Ga2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. Mn is bonded to ten Mg and two equivalent Ga atoms to form MnMg10Ga2 cuboctahedra that share corners with six equivalent MnMg10Ga2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Ga2 cuboctahedra, faces with two equivalent GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mn–Ga bond lengths are 3.14 Å. Ga is bonded to ten Mg and two equivalent Mn atoms to form GaMg10Mn2 cuboctahedra that share corners with six equivalent GaMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with sixteen MgMg8Mn2Ga2 cuboctahedra, faces with two equivalent MnMg10Ga2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.