Materials Data on Sr3CaMn2FeO10 by Materials Project

Abstract

CaSr3Mn2FeO10 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.51–2.74 Å. In the second 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 2.50–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) Ca–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ 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 equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ 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 equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+4.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 9°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+4.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn+4.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Mn+4.50+, and one Fe3+ atom.