DOI: 10.17188/1696032
title: Materials Data on Sr3La2Mn6(O2F)6 by Materials Project

description: Sr3La2Mn6(O2F)6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.53–2.91 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to five O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.68 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to five O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. There are one shorter (2.48 Å) and one longer (2.58 Å) Sr–F bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. There are a spread of Sr–F bond distances ranging from 2.52–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.75 Å. There are one shorter (2.41 Å) and one longer (2.65 Å) Sr–F bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.46–2.74 Å. The La–F bond length is 2.67 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.48 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of La–O bond distances ranging from 2.39–3.05 Å. There are a spread of La–F bond distances ranging from 2.75–2.97 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.64 Å. There are a spread of La–F bond distances ranging from 2.75–2.79 Å. There are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. The Mn–F bond length is 2.19 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are one shorter (2.15 Å) and one longer (2.38 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. There are one shorter (2.13 Å) and two longer (2.16 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–31°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are one shorter (2.20 Å) and one longer (2.31 Å) Mn–F bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. There are one shorter (2.12 Å) and one longer (2.16 Å) Mn–F bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There is two shorter (1.93 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.11 Å) and one longer (2.25 Å) Mn–F bond lengths. In the seventh Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. There are one shorter (2.06 Å) and one longer (2.33 Å) Mn–F bond lengths. In the eighth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. There are one shorter (2.11 Å) and one longer (2.36 Å) Mn–F bond lengths. In the ninth Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. The Mn–F bond length is 2.24 Å. In the tenth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are one shorter (2.11 Å) and one longer (2.17 Å) Mn–F bond lengths. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are one shorter (2.13 Å) and one longer (2.23 Å) Mn–F bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn3+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one La3+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two La3+ and two Mn3+ atoms. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn3+ atoms. In the tenth F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Mn3+ atoms.