DOI: 10.17188/1285438
title: Materials Data on Sr5La3Mn8(O5F)4 by Materials Project

description: Sr5La3Mn8(O5F)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.20 Å. There are a spread of Sr–F bond distances ranging from 2.62–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.51–3.21 Å. The Sr–F bond length is 2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are one shorter (2.55 Å) and one longer (3.11 Å) Sr–F bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. There are one shorter (2.53 Å) and one longer (2.86 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.88 Å. There are one shorter (2.53 Å) and one longer (2.89 Å) Sr–F bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.45–2.69 Å. The La–F bond length is 2.67 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.43–2.76 Å. The La–F bond length is 2.63 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–3.01 Å. The La–F bond length is 2.70 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.14 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Mn–F bond lengths. In the third Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. The Mn–F bond length is 2.13 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. The Mn–F bond length is 2.13 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–F bond lengths. In the seventh Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. The Mn–F bond length is 2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.12+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms.