Materials Data on SrMg by Materials Project

Abstract

SrMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to five Sr and four Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.86–4.01 Å. There are two shorter (3.42 Å) and two longer (3.50 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to seven Sr and five Mg atoms to form a mixture of distorted corner and face-sharing SrSr7Mg5 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.03 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.87 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Sr and six Mg atoms. Both Sr–Sr bond lengths are 4.03 Å. There are a spread of Sr–Mg bond distances ranging from 3.33–3.92 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Sr and two equivalent Mg atoms.