Materials Data on Sr6Mn3FeO14 by Materials Project

Abstract

Sr6Mn3FeO14 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 FeO6 octahedra, and faces with six MnO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.76 Å) Sr–O bond lengths. 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 FeO6 octahedra, and faces with six MnO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. 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 2.51–2.77 Å. In the fourth 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 2.52–2.77 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 2.50–2.76 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 2.49–2.76 Å. There are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with twelve OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4MnFe octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 10–55°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4MnFe octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4MnFe octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.33+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.33+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Mn+4.33+, and one Fe3+ atom to form distorted OSr4MnFe octahedra that share corners with eight OSr5Mn octahedra, edges with two equivalent OSr4MnFe octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.33+ atoms.