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DOE OSTI2020

Materials Data on SrCa3Mn4O12 by Materials Project

SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.75 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.71 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.69 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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 SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.75 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.74 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.72 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.73 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCaMnO4 by Materials Project

SrCaMnO4 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 2.40–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–56°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCa3Mn4O12 by Materials Project

SrCa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.70 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCaMn2O6 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 SrCa3Mn2O8 by Materials Project

SrCa3Mn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm 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 2.39–2.68 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Mn4+ atoms to form distorted OCa4Mn2 octahedra that share corners with fourteen OCa4Mn2 octahedra, edges with two equivalent OCa4Mn2 octahedra, and faces with eight OSrCa4Mn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with fourteen OSr2Ca2Mn2 octahedra, edges with two equivalent OSr2Ca2Mn2 octahedra, and faces with eight OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCa5Mn octahedra, edges with eight OCa5Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OCa5Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the sixth O2- site, O2- is bonded to five Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OCa5Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3CaMn2O8 by Materials Project

Sr3CaMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three 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 2.48–2.71 Å. In the second 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 2.41–2.72 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 2.48–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is five shorter (1.92 Å) and one longer (1.97 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr5Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with fourteen OSr4CaMn octahedra, edges with two equivalent OSr2Ca2Mn2 octahedra, and faces with eight OSrCa4Mn octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn4+ atoms to form distorted OSr4Mn2 octahedra that share corners with fourteen OSr4CaMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–56°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.72 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.93 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 two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCa3Mn4O12 by Materials Project

SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.71 Å) and eight longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.71 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.71 Å) Ca–O bond lengths. 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 six MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.06 Å. Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr6CaMn4O13 by Materials Project

Sr6CaMn4O13 crystallizes in the monoclinic P2_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 2.42–2.97 Å. In the second 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 2.43–2.89 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 2.55–3.08 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 2.54–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. In the sixth 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 2.41–2.80 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.23 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form a mixture of corner and face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form a mixture of corner and face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Ca2+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two Mn3+ atoms to form distorted corner-sharing OSr3CaMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 crystallizes in the tetragonal I-42m 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 2.56–2.94 Å. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Ca–O bond lengths. Mn4+ 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 0–22°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Ca6Mn8O21 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCa7Mn8O23 by Materials Project

36 MATERIALS SCIENCE↗