Materials Data on RbMg6Zr by Materials Project

Abstract

RbMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.41–3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, eight Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.33–3.45 Å. There are one shorter (3.38 Å) and one longer (3.45 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.14 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with four equivalent RbMg12 cuboctahedra.