Materials Data on RbMg6Ti by Materials Project

Abstract

RbMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to twelve Mg and two equivalent Ti atoms. There are a spread of Rb–Mg bond distances ranging from 3.25–3.77 Å. Both Rb–Ti bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Rb, five Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. There are one shorter (3.01 Å) and one longer (3.49 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Rb, ten Mg, and two equivalent Ti atoms. There are two shorter (3.39 Å) and four longer (3.49 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Ti atoms. There are one shorter (3.24 Å) and one longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted face and corner-sharing MgRb2Mg10 cuboctahedra. Ti is bonded in a 8-coordinate geometry to two equivalent Rb and ten Mg atoms.