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DOE OSTI2020

Materials Data on Sr4Mn3O10 by Materials Project

Sr4Mn3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two 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 2.55–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.96 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnO3 by Materials Project

SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc 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 twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.82 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.77 Å) and six longer (2.90 Å) Sr–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr13Mn8O30 by Materials Project

Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one OSr3O trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.78 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.10 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.92 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.00 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.97 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.96 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr5 trigonal bipyramid and an edgeedge with one OSr4Mn trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one O2- atom to form distorted OSr3O trigonal pyramids that share a cornercorner with one SrO5 trigonal bipyramid, corners with two OSr5 trigonal bipyramids, and an edgeedge with one OSr4MnO octahedra. The O–O bond length is 1.52 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.47 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded to two Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr4MnO octahedra, a cornercorner with one OSr5 trigonal bipyramid, a cornercorner with one OSr3O trigonal pyramid, an edgeedge with one OSr4Mn trigonal bipyramid, and an edgeedge with one OSr2Mn2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Sr2+, one Mn+4.25+, and one O2- atom to form distorted OSr4MnO octahedra that share corners with three OSr5 trigonal bipyramids and an edgeedge with one OSr3O trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to four Sr2+ and one Mn+4.25+ atom to form distorted OSr4Mn trigonal bipyramids that share a cornercorner with one OSr4MnO octahedra, a cornercorner with one OSr3O trigonal pyramid, and edges with two OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mn4O12 by Materials Project

Sr3Mn4O12 crystallizes in the trigonal P-3m1 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 six equivalent SrO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (2.76 Å) and six longer (2.90 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.88 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.93 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to three Sr2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Mn+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Mn6O23 by Materials Project

Sr12Mn6O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.51–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.71 Å. In the third 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 2.55–2.90 Å. In the fourth 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 2.55–2.87 Å. In the fifth 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 2.52–2.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.71 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There is four shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with seven OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with five OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr5Mn octahedra, edges with six OSr5Mn octahedra, and faces with three OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with five OSr5Mn octahedra, and faces with three OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with eight OSr5Mn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr5Mn octahedra, edges with five OSr5Mn octahedra, and faces with two equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr5Mn octahedra, edges with four OSr5Mn octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.52–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the sixth 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 2.53–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the eighth 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 2.53–2.85 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the eleventh 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 2.56–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the fourteenth 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 2.52–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the sixteenth 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 2.53–2.87 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with six OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra and edges with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra and faces with five OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. 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 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–59°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-seventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the twenty-eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnO3 by Materials Project

SrMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.74 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mn2O5 by Materials Project

Sr2Mn2O5 crystallizes in the orthorhombic Ima2 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 2.50–3.09 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 four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.98 Å) and two longer (2.26 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ 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 23°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Mn2 tetrahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr2Mn2 tetrahedra that share corners with eight equivalent OSr4Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Mn7O20 by Materials Project

Sr7Mn7O20 crystallizes in the monoclinic P2/m 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 nine SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with six MnO6 octahedra, and faces with two equivalent MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with six MnO6 octahedra, and faces with two equivalent MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.75 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 MnO6 octahedra that share corners with five MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the second Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the third Mn+3.71+ site, Mn+3.71+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with three MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There is four shorter (1.94 Å) and two longer (1.99 Å) Mn–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.71+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.71+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.71+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn2O6 by Materials Project

SrMn2O6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.65 Å. Mn5+ is bonded to six equivalent O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. All Mn–O bond lengths are 1.90 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mn2O12 by Materials Project

Sr3Mn2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.59 Å. Mn is bonded in an octahedral geometry to six equivalent O atoms. All Mn–O bond lengths are 1.81 Å. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, a faceface with one SrO6 octahedra, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.43–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.95 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.68 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one MnO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Sr–O bond distances ranging from 2.40–2.61 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and edges with three MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.92 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO6 octahedra, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mn–O bond distances ranging from 1.89–2.41 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.78–1.86 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and edges with two SrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.65 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted edge-sharing OSr5Mn pentagonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Mn+3.25+ atom to form distorted OSr4Mn square pyramids that share a cornercorner with one OSr2Mn2 tetrahedra and corners with two OSr5 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the ninth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share a cornercorner with one OSr4Mn square pyramid, a cornercorner with one OSr2Mn2 tetrahedra, and an edgeedge with one OSr5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Sr2+ and two Mn+3.25+ atoms to form distorted corner-sharing OSr2Mn2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted square co-planar geometry to three Sr2+ and one Mn+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-fourth O2- site, O2- is bonded to two Sr2+ and two Mn+3.25+ atoms to form distorted OSr2Mn2 tetrahedra that share a cornercorner with one OSr4Mn square pyramid and a cornercorner with one OSr5 trigonal bipyramid. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twenty-ninth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr4Mn square pyramid, corners with two OSr2Mn2 tetrahedra, an edgeedge with one OSr5Mn pentagonal pyramid, and an edgeedge with one OSr5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn7O12 by Materials Project

SrMn7O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.71 Å. There are two inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.01 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn7O12 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 SrMnO3 by Materials Project

SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3mc 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 twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six MnO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Sr–O bond distances ranging from 2.76–2.98 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn7O12 by Materials Project

SrMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.68 Å) and six longer (2.75 Å) Sr–O bond lengths. There are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.14+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Mn+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn2O11 by Materials Project

SrMn2O11 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.77 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. In the second Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.59 Å) and three longer (1.64 Å) Mn–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr and one Mn atom. In the second O site, O is bonded in a distorted linear geometry to one Sr and one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Sr atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Mn4O13 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↗