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DOE OSTI2020

Materials Data on Sr5La3Mn8(O2F)8 by Materials Project

Sr5La3Mn8(O2F)8 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 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. There are a spread of Sr–F bond distances ranging from 2.67–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. The Sr–F bond length is 2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. There are a spread of Sr–F bond distances ranging from 2.52–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. There are a spread of Sr–F bond distances ranging from 2.47–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Sr–O bond length is 2.46 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.98 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–2.53 Å. The La–F bond length is 2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are one shorter (2.68 Å) and one longer (2.79 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) La–F bond lengths. There are eight inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. The Mn–F bond length is 2.29 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fourth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–F bond lengths. In the fifth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. The Mn–F bond length is 2.13 Å. In the seventh Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.16 Å. In the eighth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. Both Mn–F bond lengths are 2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+2.62+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+2.62+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La3Mn8(O5F)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La2Mn8(O3F)6 by Materials Project

Sr5La2Mn8(O3F)6 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 ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. There are one shorter (2.66 Å) and one longer (2.72 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. There are a spread of Sr–F bond distances ranging from 2.64–3.04 Å. In the fifth 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 2.55–3.15 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Sr–F bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.89 Å. There are a spread of La–F bond distances ranging from 2.58–2.99 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. There are one shorter (2.56 Å) and one longer (2.79 Å) La–F bond lengths. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Mn–F bond lengths. In the second Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. The Mn–F bond length is 2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.07 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–F bond lengths. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.11 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.04 Å) Mn–F bond lengths. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. The Mn–F bond length is 2.11 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.11 Å. There are eighteen 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+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Mn+3.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMnO4F by Materials Project

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.

36 MATERIALS SCIENCE↗