DOI: 10.17188/1701237
title: Materials Data on CaLa3Mn4O10 by Materials Project

description: CaLa3Mn4O10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.64 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.71 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.71 Å. There are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Mn–O bond distances ranging from 2.04–2.15 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Mn–O bond distances ranging from 1.98–2.39 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+2.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+2.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, and two Mn+2.25+ atoms to form corner-sharing OCaLaMn2 tetrahedra. In the sixth O2- site, O2- is bonded to two La3+ and two Mn+2.25+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the seventh O2- site, O2- is bonded to one Ca2+, one La3+, and two Mn+2.25+ atoms to form distorted corner-sharing OCaLaMn2 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two Mn+2.25+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+, one La3+, and two Mn+2.25+ atoms to form distorted corner-sharing OCaLaMn2 tetrahedra. In the tenth O2- site, O2- is bonded to two La3+ and two Mn+2.25+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra.