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DOE OSTI2020

Materials Data on Ba6La2Co4O15 by Materials Project

Ba6La2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.27 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 2.59–2.85 Å. In the fourth 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 2.73–3.40 Å. In the fifth 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 2.79–3.28 Å. In the sixth 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 2.76–3.35 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.71 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–65°. There is two shorter (1.81 Å) and two longer (1.92 Å) Co–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, two equivalent La3+, and one Co3+ atom to form distorted OBa3La2Co octahedra that share corners with two equivalent OBa3La2Co octahedra and a faceface with one OBa4LaCo octahedra. The corner-sharing octahedral tilt angles are 33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the third O2- site, O2- is bonded to four Ba2+, one La3+, and one Co3+ atom to form distorted face-sharing OBa4LaCo octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo5AsO10 by Materials Project

VCo5AsO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of V–O bond distances ranging from 1.74–1.80 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one AsO6 octahedra, corners with seven CoO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Co–O bond distances ranging from 1.89–2.01 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one VO4 tetrahedra, edges with two equivalent AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Co–O bond distances ranging from 2.09–2.27 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one VO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with three VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two equivalent VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 2.06–2.20 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.17 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Co–O bond distances ranging from 2.11–2.20 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two equivalent VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Co–O bond distances ranging from 2.05–2.27 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with ten CoO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.93 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.72–1.79 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co2+ and one As5+ atom to form distorted OCo3As tetrahedra that share a cornercorner with one OCo4As square pyramid, a cornercorner with one OCo4 tetrahedra, corners with two equivalent OCo3As trigonal pyramids, and edges with two equivalent OCo4As square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Co2+ atoms. In the sixth O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three OCo4 tetrahedra and corners with two equivalent OCo3As trigonal pyramids. In the seventh O2- site, O2- is bonded to three Co2+ and one As5+ atom to form distorted OCo3As trigonal pyramids that share corners with two equivalent OCo4As square pyramids, corners with two OCo4 tetrahedra, a cornercorner with one OCo3As trigonal pyramid, an edgeedge with one OCo6 octahedra, edges with two OCo4As square pyramids, and an edgeedge with one OCo3As trigonal pyramid. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with two equivalent OCo6 octahedra, edges with seven OCo4As square pyramids, and edges with two equivalent OCo3As trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded to four Co2+ and one As5+ atom to form OCo4As square pyramids that share corners with four OCo4As square pyramids, a cornercorner with one OCo3As tetrahedra, edges with three equivalent OCo6 octahedra, edges with two equivalent OCo4As square pyramids, and edges with two equivalent OCo3As trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Co2+ atoms. In the fifteenth O2- site, O2- is bonded to four Co2+ and one As5+ atom to form OCo4As square pyramids that share corners with three OCo4As square pyramids, corners with two equivalent OCo3As trigonal pyramids, edges with two equivalent OCo6 octahedra, edges with two OCo4As square pyramids, an edgeedge with one OCo3As tetrahedra, and an edgeedge with one OCo3As trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe12(CoO12)2 by Materials Project

Fe12Zn3(CoO12)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 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 three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the fifth Fe3+ site, 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 FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.88–1.93 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 twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are two shorter (2.00 Å) and two longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are three shorter (2.00 Å) and one longer (2.04 Å) Zn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three 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 Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCo4O7 by Materials Project

YBaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.89 Å) and six longer (3.21 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Y–O bond lengths. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (1.96 Å) and one longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Co+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2P3O10 by Materials Project

Co2P3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

Co3(AsO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.08 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO5 square pyramid, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with two AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with two AsO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 2.03–2.13 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, an edgeedge with one CoO5 square pyramid, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–2.17 Å. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the seventh Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with two AsO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one AsO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, an edgeedge with one CoO5 square pyramid, an edgeedge with one AsO4 tetrahedra, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.94–2.32 Å. In the ninth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.70–2.17 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CoO5 square pyramids, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two CoO5 square pyramids, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.86 Å. In the fifth As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.92 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form distorted AsO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CoO4 tetrahedra, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.78–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2As2O5 by Materials Project

Co2As2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one CoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.30 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, edges with four CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, edges with four CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.06–2.20 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As3+ atom. In the seventh O2- site, O2- is bonded to three Co2+ and one As3+ atom to form a mixture of corner and edge-sharing OCo3As trigonal pyramids. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the ninth O2- site, O2- is bonded to three Co2+ and one As3+ atom to form a mixture of corner and edge-sharing OCo3As trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co29Ge13O56 by Materials Project

Co29Ge13O56 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eleven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Co–O bond lengths. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.12 Å. In the eighth Co site, Co is bonded to four O atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–O bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is two shorter (1.80 Å) and two longer (1.81 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is three shorter (1.80 Å) and one longer (1.81 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ge–O bond lengths are 1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. All Ge–O bond lengths are 1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.80 Å) and three longer (1.81 Å) Ge–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the sixth O site, O is bonded to four Co atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the twelfth O site, O is bonded to four Co atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Co and one Ge atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is three shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlCo trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCo4O7 by Materials Project

BaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra and edges with twelve CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.31 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.78–2.01 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is three shorter (1.82 Å) and one longer (1.90 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Sm4Al3(CoO6)5 by Materials Project

Ba12Sm4Al3(CoO6)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first 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 2.78–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three AlO4 tetrahedra, and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three AlO4 tetrahedra, and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.77 Å. In the fifth 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 2.70–3.31 Å. In the sixth 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 2.76–3.38 Å. In the seventh 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 2.77–3.38 Å. In the eighth 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 2.76–3.31 Å. In the ninth 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 2.70–3.37 Å. In the tenth 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 2.73–3.32 Å. In the eleventh 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 2.59–2.86 Å. In the twelfth 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 2.58–2.86 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.68 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.68 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–2.25 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three AlO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.85–2.26 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two BaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–67°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sm3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Sm3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa4SmCo octahedra. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+, two Sm3+, and one Co3+ atom to form distorted OBa3Sm2Co octahedra that share corners with two equivalent OBa3Sm2Co octahedra and a faceface with one OBa4SmCo octahedra. The corner-sharing octahedra tilt angles range from 31–33°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa4SmCo octahedra. In the eighteenth O2- site, O2- is bonded to three Ba2+, two Sm3+, and one Co3+ atom to form distorted OBa3Sm2Co octahedra that share corners with two equivalent OBa3Sm2Co octahedra and a faceface with one OBa4SmCo octahedra. The corner-sharing octahedra tilt angles range from 31–33°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sm3+, and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sm3+, and two Co3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sm3+, one Co3+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sm3+, one Co3+, and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sm3+, one Co3+, and one Al3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Co(PO4)4 by Materials Project

CoAl3(PO4)4 is Low Tridymite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.87 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo2(PO4)2 by Materials Project

LiCo2(PO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo2(PO4)2 by Materials Project

LiCo2(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CoO4 by Materials Project

Li6CoO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.99 Å) Li–O bond length. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Co–O bond lengths are 2.00 Å. O2- is bonded to six Li1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi6Co pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCo2Si2O7 by Materials Project

BaCo2Si2O7 crystallizes in the monoclinic C2/c 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 2.71–3.20 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.01–2.37 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.74 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 CoO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 SiO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoSiO4 by Materials Project

K2CoSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 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 2.69–3.00 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.30 Å. In the fourth 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 2.65–2.95 Å. 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 four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Co9O14 by Materials Project

Ba2Co9O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.34 Å. There are five inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–59°. All Co–O bond lengths are 1.95 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.93 Å) and three longer (1.97 Å) Co–O bond length. In the third 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 faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.96 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Co–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Co+2.67+ atoms. In the second O2- site, O2- is bonded to four Co+2.67+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Co+2.67+ atoms.

36 MATERIALS SCIENCE↗