Materials Data on SrLaMnO4F by Materials Project

Abstract

LaSrMnO4F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.71 Å. La3+ is bonded to eight O2- and four equivalent F1- atoms to form LaO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, edges with four equivalent LaO8F4 cuboctahedra, faces with four equivalent LaO8F4 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are four shorter (2.72 Å) and four longer (2.81 Å) La–O bond lengths. All La–F bond lengths are 2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Mn4+ atom. F1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.