Materials Data on MgZn by Materials Project

Abstract

MgZn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.14–3.16 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are three shorter (3.14 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 2.72 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.13–3.15 Å. In the fifth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. The Mg–Mg bond length is 3.15 Å. All Mg–Zn bond lengths are 2.73 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are seven shorter (3.14 Å) and two longer (3.15 Å) Mg–Zn bond lengths. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. In the third Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.78 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths.