Materials Data on Mg14CdBi by Materials Project

Abstract

Mg14CdBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are thirteen 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 BiMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.27 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Bi atoms to form distorted MgMg8Cd2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.28 Å. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Cd bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Cd2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Bi atoms to form distorted MgMg8Cd2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.28 Å. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Cd bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Bi bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Cd2 cuboctahedra, corners with ten MgMg8Cd2Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Cd, and one Bi atom to form distorted MgMg10CdBi cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. The Mg–Cd bond length is 3.24 Å. The Mg–Bi bond length is 3.26 Å. In the eighth Mg site, Mg is bonded to ten Mg, one Cd, and one Bi atom to form distorted MgMg10CdBi cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. The Mg–Cd bond length is 3.24 Å. The Mg–Bi bond length is 3.26 Å. In the ninth Mg site, Mg is bonded to ten Mg, one Cd, and one Bi atom to form distorted MgMg10CdBi cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. The Mg–Cd bond length is 3.24 Å. The Mg–Bi bond length is 3.26 Å. In the tenth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, faces with three equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.27 Å. The Mg–Cd bond length is 3.18 Å. In the eleventh Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Bi bond length is 3.25 Å. In the twelfth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Bi atoms to form distorted MgMg8Cd2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Bi2 cuboctahedra. There are four shorter (3.22 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Cd bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Bi bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Cd2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Cd is bonded to ten Mg and two equivalent Bi atoms to form CdMg10Bi2 cuboctahedra that share corners with six equivalent CdMg10Bi2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cd–Bi bond lengths are 3.27 Å. Bi is bonded to ten Mg and two equivalent Cd atoms to form BiMg10Cd2 cuboctahedra that share corners with six equivalent BiMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with sixteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.