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DOE OSTI2020

Materials Data on Mn2CoO4 by Materials Project

CoMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.29 Å) Mn–O bond lengths. Co4+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Co–O bond lengths are 2.01 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn2+ and one Co4+ atom.

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Materials Data on KCoO2 by Materials Project

KCoO2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.83 Å) and four longer (3.19 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.69 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. In the second Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. O2- is bonded in a 2-coordinate geometry to three K1+ and two Co3+ atoms.

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Materials Data on Ca4ZnCo(Si2O7)2 by Materials Project

Ca4CoZn(Si2O7)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.74 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Co–O bond lengths are 1.95 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Zn–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.

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Materials Data on K2V2CoO7 by Materials Project

K2CoV2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Co–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V5+ atom.

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Materials Data on Sr2CoGe2O7 by Materials Project

Sr2CoGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Co–O bond lengths are 1.98 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ge4+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ge2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OSr3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Co2+, and one Ge4+ atom.

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Materials Data on ZnFe4CoO8 by Materials Project

Fe4CoZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.00 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OFe3Co trigonal pyramids.

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Materials Data on Ba2CoGe2O7 by Materials Project

Ba2CoGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.03 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Co–O bond lengths are 2.00 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one Ge4+ atom.

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Materials Data on KCoO2 by Materials Project

KCoO2 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.76 Å) and four longer (3.22 Å) K–O bond lengths. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Co3+ atoms.

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Materials Data on BaCoO2 by Materials Project

BaCoO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.04 Å) Co–O bond length. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms.

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Materials Data on CoO by Materials Project

CoO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.00 Å) Co–O bond length. O2- is bonded to four equivalent Co2+ atoms to form corner-sharing OCo4 tetrahedra.

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Materials Data on K6Co2O7 by Materials Project

K6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.03 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.34 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Co4+ atom.

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Materials Data on Co2Bi11O20 by Materials Project

Co2Bi11O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.84 Å) Co–O bond length. There are eleven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.98 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.76 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.84 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+3.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Co+3.50+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Co+3.50+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.

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Materials Data on Rb6Co2O7 by Materials Project

Rb6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.04 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom.

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Materials Data on Cs6Co2O7 by Materials Project

Cs6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.14 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom.

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Materials Data on Na2Co2O3 by Materials Project

Na2Co2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Co2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Co2+ atoms to form corner-sharing ONa4Co2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Co2+ atoms.

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Materials Data on Na3CoO3 by Materials Project

Na3CoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.63 Å. Co3+ is bonded to four O2- atoms to form edge-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five Na1+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom.

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Materials Data on Sr2CoCu2O7 by Materials Project

Sr2CoCu2O7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sr2CoCu2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 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 2.55–2.77 Å. Co4+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.75–1.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OSr2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom.

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Materials Data on Ba2Co2O5 by Materials Project

Ba2Co2O5 crystallizes in the orthorhombic Ima2 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 2.69–3.07 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.01 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.78–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Co2 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 one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Co3+ atoms.

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