DOI: 10.17188/1285436
title: Materials Data on Sr4La4Mn7CuO24 by Materials Project

description: Sr4La4Mn7CuO24 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.29–3.20 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.73 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.79 Å. There are four inequivalent Mn+3.71+ sites. In the first Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.67–2.26 Å. In the second Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Mn–O bond distances ranging from 1.74–2.29 Å. In the third Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Mn–O bond distances ranging from 1.73–2.17 Å. In the fourth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 1.77–2.18 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Cu–O bond distances ranging from 1.87–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two Mn+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two Mn+3.71+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two equivalent La3+, one Mn+3.71+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.71+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one La3+, and two Mn+3.71+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.71+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.71+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.71+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, and two Mn+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.71+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one La3+, one Mn+3.71+, and one Cu2+ atom.