DOI: 10.17188/1652902
title: Materials Data on CaMg14W by Materials Project

description: CaMg14W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent W atoms to form CaMg10W2 cuboctahedra that share corners with six equivalent CaMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WCa2Mg10 cuboctahedra, edges with four equivalent MgCaMg11 cuboctahedra, faces with two equivalent WCa2Mg10 cuboctahedra, and faces with four MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.15–3.22 Å. Both Ca–W bond lengths are 3.22 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 WCa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent CaMg10W2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10W2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WCa2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. There are one shorter (3.11 Å) and one longer (3.28 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10W2 cuboctahedra, corners with four equivalent WCa2Mg10 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 3.08–3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, six Mg, and one W atom. There are one shorter (3.14 Å) and one longer (3.25 Å) Mg–Mg bond lengths. The Mg–W bond length is 3.04 Å. In the sixth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with six equivalent MgCaMg11 cuboctahedra, edges with two equivalent CaMg10W2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one CaMg10W2 cuboctahedra, faces with three equivalent WCa2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one W atom. The Mg–W bond length is 3.03 Å. W is bonded to two equivalent Ca and ten Mg atoms to form WCa2Mg10 cuboctahedra that share corners with six equivalent WCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaMg10W2 cuboctahedra, faces with two equivalent CaMg10W2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.