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DOE OSTI2020

Materials Data on Ba3Co3Te(PO7)2 by Materials Project

Ba3TeCo3P2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 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 2.67–2.96 Å. Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.93 Å) and two longer (2.07 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Co+2.67+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Co+2.67+, and one P5+ atom.

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Materials Data on Co3O4 by Materials Project

Co3O4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–O bond lengths are 1.96 Å. O2- is bonded to four Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids.

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Materials Data on Ca2CoSi2O7 by Materials Project

Ca2CoSi2O7 crystallizes in the tetragonal P-42_1m 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 2.41–2.79 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 1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.

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Materials Data on Al2CoO4 by Materials Project

CoAl2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Co–O bond lengths are 1.98 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Co2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra.

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Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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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 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.89 Å) and four longer (2.91 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 2.66 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 1.87 Å. In the second Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 trigonal pyramids. All Co–O bond lengths are 1.86 Å. O2- is bonded in a 2-coordinate geometry to three K1+ and two Co3+ atoms.

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Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.86 Å) Co–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.

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Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.

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Materials Data on RbCoO2 by Materials Project

RbCoO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.20 Å. There are two inequivalent Co3+ sites. In the first 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 1.81–1.96 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 1.79–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Co3+ atoms.

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Materials Data on Co5O8 by Materials Project

Co5O8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+3.20+ site, Co+3.20+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Co–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co+3.20+ atoms. In the second O2- site, O2- is bonded to four Co+3.20+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra.

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Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Co3+ is bonded to four O2- atoms to form CoO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one Si4+ atom.

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Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.87 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom.

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Materials Data on Na2CoP2O7 by Materials Project

Na2CoP2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.79 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Co–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom.

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Materials Data on Ca8Zn3Co(Si2O7)4 by Materials Project

Ca8CoZn3(Si2O7)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two 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 2.41–2.74 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 2.41–2.73 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 1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. All Zn–O bond lengths are 1.95 Å. In the second Zn2+ site, 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. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, 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 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one Si4+ atom.

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Materials Data on ZnCr4CoO8 by Materials Project

Cr4CoZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Co2+ atom to form distorted OCr3Co trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OCr3Co trigonal pyramids.

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Materials Data on CsCoPO4 by Materials Project

CsCoPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Co2+, and one P5+ atom.

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Materials Data on Sr2CoSi2O7 by Materials Project

Sr2CoSi2O7 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 2.57–2.80 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 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Co2+, and one Si4+ atom.

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Materials Data on Co(CO3)2 by Materials Project

CoO4Co(CO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CoO4 clusters and one Co(CO2)4 sheet oriented in the (1, 0, 0) direction. In each CoO4 cluster, Co4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–O bond length. O2- is bonded in a single-bond geometry to one Co4+ atom. In the Co(CO2)4 sheet, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

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