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DOE OSTI2020

Materials Data on Ba4Mn3O10 by Materials Project

Ba4Mn3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.00 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.84–2.13 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.93 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 Ba2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on BaMnO3 by Materials Project

BaMnO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.89–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (2.88 Å) and six longer (2.98 Å) Ba–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 three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn4+ atoms.

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Materials Data on BaMnO3 by Materials Project

BaMnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.90 Å) and six longer (3.11 Å) Ba–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on Ba3Mn2O8 by Materials Project

Ba3(MnO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent MnO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mn5+ atom.

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Materials Data on BaMnO3 by Materials Project

BaMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.95 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form face-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form face-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.95 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 three equivalent Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on BaMnO3 by Materials Project

BaMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six shorter (2.87 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ba–O bond lengths are 2.88 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.95 Å) and three longer (1.97 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 Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on BaMn4O8 by Materials Project

BaMn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. All Ba–O bond lengths are 2.88 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 a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.89–2.10 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.89–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.50+ atoms.

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Materials Data on Ba8Mn8O21 by Materials Project

Ba8Mn8O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.16 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.06 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 corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 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, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the sixth 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 equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms.

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Materials Data on BaMnO3 by Materials Project

BaMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ba–O bond lengths are 2.85 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on Ba2Mn2O5 by Materials Project

Ba2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 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 4°. There are four shorter (2.06 Å) and two longer (2.36 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.88 Å) and one longer (1.93 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn3+ atoms.

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Materials Data on Ba2Mn5O10 by Materials Project

Ba2Mn5O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.34 Å. There are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.20 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) Mn–O bond lengths. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and three Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Mn+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Mn+3.20+ atoms.

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Materials Data on BaMn2O5 by Materials Project

BaMn2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on Ba2MnO3 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

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Materials Data on BaMnO2 by Materials Project

BaMnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.37 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 61–73°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 50–61°.

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Materials Data on BaMnO3 by Materials Project

BaMnO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.

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Materials Data on BaMn2O8 by Materials Project

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Materials Data on BaMn5O11 by Materials Project

BaO(MnO2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two BaO ribbons oriented in the (0, 1, 0) direction and one MnO2 framework. In each BaO ribbon, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.40 Å. O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ atoms. In the MnO2 framework, there are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms.

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Materials Data on Ba2MnO4 by Materials Project

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