DOI: 10.17188/1672188
title: Materials Data on LaMg14Mn by Materials Project

description: Mg14LaMn 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 LaMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLaMg10Mn cuboctahedra, faces with two equivalent MnLa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnLa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLaMg10Mn cuboctahedra, faces with two equivalent LaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Mn atoms to form distorted MgLa2Mg8Mn2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LaMg10Mn2 cuboctahedra, edges with two equivalent MnLa2Mg10 cuboctahedra, edges with fourteen MgLa2Mg8Mn2 cuboctahedra, faces with two equivalent LaMg10Mn2 cuboctahedra, faces with two equivalent MnLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Mg8Mn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.33 Å. There are one shorter (3.26 Å) and one longer (3.28 Å) Mg–La bond lengths. There are one shorter (3.15 Å) and one longer (3.39 Å) Mg–Mn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LaMg10Mn2 cuboctahedra, corners with four equivalent MnLa2Mg10 cuboctahedra, corners with ten MgLa2Mg8Mn2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.27 Å. In the fifth Mg site, Mg is bonded to ten Mg, one La, and one Mn atom to form distorted MgLaMg10Mn cuboctahedra that share corners with eighteen MgLaMg10Mn cuboctahedra, edges with two equivalent LaMg10Mn2 cuboctahedra, edges with two equivalent MnLa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LaMg10Mn2 cuboctahedra, a faceface with one MnLa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. The Mg–La bond length is 3.27 Å. The Mg–Mn bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with eighteen MgLaMg10Mn cuboctahedra, edges with two equivalent MnLa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one MnLa2Mg10 cuboctahedra, faces with three equivalent LaMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Mn bond length is 3.15 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one La atom to form MgLaMg11 cuboctahedra that share corners with eighteen MgLaMg10Mn cuboctahedra, edges with two equivalent LaMg10Mn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LaMg10Mn2 cuboctahedra, faces with three equivalent MnLa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–La bond length is 3.29 Å. La is bonded to ten Mg and two equivalent Mn atoms to form LaMg10Mn2 cuboctahedra that share corners with six equivalent LaMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnLa2Mg10 cuboctahedra, edges with sixteen MgLaMg10Mn cuboctahedra, faces with two equivalent MnLa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both La–Mn bond lengths are 3.22 Å. Mn is bonded to ten Mg and two equivalent La atoms to form MnLa2Mg10 cuboctahedra that share corners with six equivalent MnLa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LaMg10Mn2 cuboctahedra, edges with sixteen MgLaMg10Mn cuboctahedra, faces with two equivalent LaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.