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DOE OSTI2020

Materials Data on LiCoBO3 by Materials Project

LiCoBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six equivalent CoO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Co2+, and one B3+ atom to form distorted corner-sharing OLiCo2B tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one B3+ atom to form distorted OLi2CoB tetrahedra that share corners with eleven OLiCo2B tetrahedra and an edgeedge with one OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one B3+ atom to form distorted OLi2CoB tetrahedra that share corners with eleven OLiCo2B tetrahedra and an edgeedge with one OLi2CoB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8Zn3CoO16 by Materials Project

CoZn3Al8O16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Co–O bond lengths are 1.98 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–O bond lengths are 1.97 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five equivalent ZnO4 tetrahedra, and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. In the second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted OAl3Co tetrahedra that share corners with twelve OAl3Co tetrahedra and edges with three OAl3Zn tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. The O–Zn bond length is 1.97 Å. In the fourth O2- site, O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. The O–Zn bond length is 1.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2CoO8 by Materials Project

La2Ti2CoO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.68 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with two equivalent CoO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. Co2+ is bonded to four equivalent O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with four equivalent CoO4 trigonal pyramids. All Co–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe8CoO16 by Materials Project

Fe8CoZn3O16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with six 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 FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.01 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. The O–Zn bond length is 2.00 Å. In the second 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. The O–Zn bond length is 2.01 Å. In the third O2- site, O2- is bonded to three Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OFe3Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OFe3Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe4CoO8 by Materials Project

MgFe4CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+, two equivalent Fe3+, and one Co2+ atom to form distorted OMgFe2Co trigonal pyramids that share corners with eleven OMgFe3 trigonal pyramids and edges with two equivalent OMgFe2Co trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Mn6Co2ClO22 by Materials Project

Ba8Co2Mn6ClO22 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six MnO6 octahedra, faces with four BaO12 cuboctahedra, and faces with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ba–O bond distances ranging from 2.92–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (2.95 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.25 Å. In the fourth 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 six equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.91–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 3.00–3.23 Å. There are one shorter (3.27 Å) and two longer (3.40 Å) Ba–Cl bond lengths. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.67+, and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.67+, and one Co+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Co+3.50+, and three equivalent Cl1- atoms. There are one shorter (3.17 Å) and two longer (3.45 Å) O–Cl bond lengths. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoC12N8(ClO5)2 by Materials Project

CoO4(C5N4)2(CO2)2(ClO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formic acid molecules, two C5N4 clusters, one ClO cluster, and one CoO4 cluster. In each C5N4 cluster, there are five inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.42 Å) C–N bond length. In the third C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.39 Å) and one longer (1.58 Å) C–N bond length. In the fourth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. In the fifth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three C+3.67+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C+3.67+ atoms. In the ClO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. There is one shorter (1.56 Å) and one longer (2.33 Å) O–Cl bond length. Cl1- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In the CoO4 cluster, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.88 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4SbO8 by Materials Project

Co4SbO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.96 Å) and one longer (1.98 Å) Co–O bond length. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with four equivalent CoO6 octahedra. There are four shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+2.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.75+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Co6O16F by Materials Project

Ba6Co6O16F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CoO6 octahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.83–3.00 Å. The Ba–F bond length is 2.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. The Ba–F bond length is 2.76 Å. There are three inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.26 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Co–O bond distances ranging from 1.76–1.85 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Co+3.50+ atoms. F1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Co3GeO8 by Materials Project

Co3Al2GeO8 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.08 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.83 Å) and two longer (1.87 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, two equivalent Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Co2+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ce2YCoCu2O11 by Materials Project

Sr2Ce2YCoCu2O11 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.05 Å. Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.56 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Y–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Co4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce+3.50+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ce+3.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce+3.50+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Co4+ atoms to form distorted corner-sharing OSr2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InFeCoO4 by Materials Project

InFeCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.06 Å) and four longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.01 Å) and two longer (2.07 Å) Co–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one In3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Co2+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe4CoO8 by Materials Project

Fe4CoZnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.94 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Co–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.14 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2C2O7 by Materials Project

Co2C2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 1.78–1.90 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 1.77–1.92 Å. In the third 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 1.80–1.91 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CoSiO4 by Materials Project

Na2CoSiO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4 by Materials Project

LiCoPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Co–O bond lengths are 2.00 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3P2(H2O3)4 by Materials Project

Co3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗