DOI: 10.17188/1690604
title: Materials Data on Sr6MgMo3O14 by Materials Project

description: Sr6MgMo3O14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.90 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.93 Å) and two longer (1.99 Å) Mo–O bond length. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.05–2.14 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+4.67+ atom. In the second O2- site, O2- is bonded to four Sr2+ and two Mo+4.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four Sr2+, one Mg2+, and one Mo+4.67+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Mo+4.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight OSr5Mg octahedra, and faces with four equivalent OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mg2+ atom to form distorted OSr5Mg octahedra that share corners with sixteen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 10–56°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with sixteen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.