Materials Data on MgTi by Materials Project

Abstract

MgTi is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Ti atoms. There are two shorter (3.00 Å) and two longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.10 Å. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form a mixture of distorted face and edge-sharing MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.09 Å) and two longer (3.41 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Ti atoms. There are a spread of Mg–Ti bond distances ranging from 2.92–3.12 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.85–3.36 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. Both Ti–Ti bond lengths are 2.85 Å. In the third Ti site, Ti is bonded in a 10-coordinate geometry to ten Mg and two equivalent Ti atoms.