DOI: 10.17188/1652572
title: Materials Data on KMg14Mo by Materials Project

description: KMg14Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Mo atoms to form KMg10Mo2 cuboctahedra that share corners with six equivalent KMg10Mo2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MoK2Mg10 cuboctahedra, edges with four equivalent MgKMg11 cuboctahedra, faces with two equivalent MoK2Mg10 cuboctahedra, and faces with four MgMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.22–3.31 Å. Both K–Mo bond lengths are 3.29 Å. 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 MoK2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent KMg10Mo2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.29 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Mo2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent MoK2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.25 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.34 Å. There are one shorter (3.11 Å) and one longer (3.35 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Mo2 cuboctahedra, corners with four equivalent MoK2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.35 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one K, six Mg, and one Mo atom. There are one shorter (3.14 Å) and one longer (3.33 Å) Mg–Mg bond lengths. The Mg–Mo bond length is 3.11 Å. In the sixth Mg site, Mg is bonded to one K and eleven Mg atoms to form distorted MgKMg11 cuboctahedra that share corners with six equivalent MgKMg11 cuboctahedra, edges with two equivalent KMg10Mo2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one KMg10Mo2 cuboctahedra, faces with three equivalent MoK2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Mo atom. The Mg–Mo bond length is 3.08 Å. Mo is bonded to two equivalent K and ten Mg atoms to form MoK2Mg10 cuboctahedra that share corners with six equivalent MoK2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent KMg10Mo2 cuboctahedra, faces with two equivalent KMg10Mo2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.