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DOE OSTI2020

Materials Data on SrLaMn2O6 by Materials Project

SrLaMn2O6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.74 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3La5Mn8O24 by Materials Project

Sr3La5Mn8O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.02 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.78 Å. There are four inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There is three shorter (1.97 Å) and three longer (1.99 Å) Mn–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two equivalent Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two equivalent Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLaMn2O6 by Materials Project

SrLaMn2O6 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.99 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.99 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.89 Å. There are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.95 Å) and four longer (1.97 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLa3Mn4O12 by Materials Project

SrLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.54 Å) and six longer (2.84 Å) Sr–O bond lengths. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Mn–O bond lengths are 2.00 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There is two shorter (1.99 Å) and four longer (2.00 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLaMn2O5 by Materials Project

LaSrMn2O5 crystallizes in the monoclinic Cm 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 2.40–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 2.03–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–O bond distances ranging from 2.05–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Mn+2.50+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form distorted corner-sharing OSr2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLa3Mn4O10 by Materials Project

SrLa3Mn4O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.10 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. There are five 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 octahedral tilt angles are 36°. There are a spread of Mn–O bond distances ranging from 2.00–2.15 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 37–42°. There are a spread of Mn–O bond distances ranging from 2.05–2.13 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 equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 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 equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mn–O bond distances ranging from 2.08–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Mn+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one La3+, and two Mn+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.25+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+, one La3+, and two equivalent Mn+2.25+ atoms to form corner-sharing OSrLaMn2 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two equivalent Mn+2.25+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLa2Mn3O9 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4LaMn5O13 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3LaMn4O10 by Materials Project

Sr3LaMn4O10 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.00 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. There are four inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.12 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+2.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+2.75+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Mn+2.75+ atoms to form distorted edge-sharing OSr4Mn2 octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn+2.75+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn+2.75+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLaMnO4 by Materials Project

LaSrMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.43–2.78 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn3+ atoms to form distorted OSr2La2Mn2 octahedra that share corners with fourteen OSrLa4Mn octahedra, edges with two equivalent OSr2La2Mn2 octahedra, and faces with eight OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with seventeen OSrLa4Mn octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OSrLa4Mn octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4LaMn5O15 by Materials Project

Sr4LaMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are ten shorter (2.69 Å) and two longer (2.75 Å) La–O bond lengths. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3LaMn2O8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2LaMn2O7 by Materials Project

LaSr2Mn2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn+3.50+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr4LaMn octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn+3.50+ atom to form distorted OSrLa4Mn octahedra that share corners with eight OSrLa4Mn octahedra and edges with eight OSr4LaMn octahedra. The corner-sharing octahedra tilt angles range from 11–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.50+ atoms to form distorted OSr4Mn2 octahedra that share corners with eight OSr4LaMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr4LaMn octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLa2Mn2O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4LaMn5O13 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrLa2Mn2O7 by Materials Project

SrLa2Mn2O7 crystallizes in the tetragonal I4mm 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 2.46–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.87 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with eight OSr2La2Mn2 octahedra and edges with eight OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 12–46°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2LaMn2O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2LaMn2O7 by Materials Project

36 MATERIALS SCIENCE↗