Materials Data on KMg6Zr by Materials Project

Abstract

KMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent ZrMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.29–3.34 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, four Mg, and two equivalent Zr atoms. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are one shorter (3.33 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, four equivalent Mg, and two equivalent Zr atoms. All Mg–Mg bond lengths are 3.25 Å. Both Mg–Zr bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, seven Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.19 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.