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DOE OSTI2020

Materials Data on CaCoO2 by Materials Project

CaCoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent CoO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–3.02 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent CoO5 square pyramids, and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.87–2.04 Å. In the fourth Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Co2+ atom to form distorted OCa4Co trigonal bipyramids that share a cornercorner with one OCaCo3 tetrahedra, corners with two equivalent OCa5 trigonal bipyramids, edges with two equivalent OCa4Co trigonal bipyramids, and edges with two equivalent OCa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to five Ca2+ atoms to form distorted OCa5 trigonal bipyramids that share corners with two equivalent OCa2Co3 square pyramids, corners with two equivalent OCaCo3 tetrahedra, corners with two equivalent OCa4Co trigonal bipyramids, corners with two equivalent OCa2Co2 trigonal pyramids, an edgeedge with one OCa2Co3 square pyramid, and edges with two equivalent OCa5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Co2+ atoms to form distorted OCa2Co3 square pyramids that share corners with two equivalent OCa5 trigonal bipyramids, edges with two equivalent OCa2Co3 square pyramids, edges with two equivalent OCaCo3 tetrahedra, and an edgeedge with one OCa5 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Co2+ atoms to form OCaCo3 tetrahedra that share corners with two equivalent OCaCo3 tetrahedra, corners with three OCa4Co trigonal bipyramids, corners with two equivalent OCa2Co2 trigonal pyramids, and edges with two equivalent OCa2Co3 square pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Co2+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Co2+ atoms to form OCa2Co2 trigonal pyramids that share corners with two equivalent OCaCo3 tetrahedra, corners with two equivalent OCa5 trigonal bipyramids, corners with two equivalent OCa2Co2 trigonal pyramids, and edges with two equivalent OCa4Co trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Co4BrO7 by Materials Project

Ba2Co4BrO7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–Br bond length is 3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.63 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.76 Å. There are five inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Co–O bond lengths. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.03 Å) and two longer (2.07 Å) Co–O bond lengths. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the fifth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the third O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYZn3CoO7 by Materials Project

YBaCoZn3O7 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, edges with three equivalent CoO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent YO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.37 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.88 Å) and one longer (1.92 Å) Co–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, one Co3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to one Co3+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoPO4 by Materials Project

CsCoPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.70 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 PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.98 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. 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 four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Cs1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5(P2O7)4 by Materials Project

Co5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.22 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Co+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+3.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.20+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2(PO4)2 by Materials Project

KCo2(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 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 four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 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 1.89–1.93 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 four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoO3 by Materials Project

K2CoO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with four equivalent KO7 pentagonal bipyramids, a cornercorner with one CoO4 tetrahedra, edges with three equivalent KO7 pentagonal bipyramids, and edges with four equivalent CoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.94 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 2.77–2.94 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with two equivalent CoO4 tetrahedra, and edges with four equivalent KO7 pentagonal bipyramids. There is two shorter (1.76 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Co4+ atom to form a mixture of distorted edge and corner-sharing OK5Co octahedra. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoPO4 by Materials Project

CsCoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.76 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 PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Co–O bond length. 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 four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8ZnCo3(Si2O7)4 by Materials Project

Ca8Co3Zn(Si2O7)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.76 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Co–O bond lengths are 1.96 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. All Co–O bond lengths are 1.96 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Zn–O bond lengths are 1.95 Å. 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 ZnO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2P2NO8 by Materials Project

(CoPO4)4N2 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one CoPO4 framework. In the CoPO4 framework, there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ 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 1.84–1.87 Å. In the second Co+1.50+ site, Co+1.50+ 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 1.84–1.87 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 four CoO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. 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 four PO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.86 Å) Co–O bond length. In the second Co3+ site, 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 1.85–1.87 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 four CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are eight 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 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 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 Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCo4SbO8 by Materials Project

CrCo4SbO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) Cr–O bond lengths. 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 three equivalent CrO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.18 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr3+ and three Co2+ atoms to form distorted OCrCo3 trigonal pyramids that share corners with six OCrCo3 trigonal pyramids and an edgeedge with one OCo3Sb trigonal pyramid. In the second O2- site, O2- is bonded to three Co2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OCo3Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cr3+, two Co2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Mn4Co2ClO16 by Materials Project

Ba6Mn4Co2O16Cl 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 three equivalent MnO6 octahedra, faces with four BaO12 cuboctahedra, faces with six MnO6 octahedra, and a faceface with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.90–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. The Ba–Cl bond length is 3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 3.00–3.39 Å. There are a spread of Ba–Cl bond distances ranging from 3.29–3.44 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 10°. There are a spread of Ba–O bond distances ranging from 2.91–3.11 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the second Mn+3.25+ site, Mn+3.25+ 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 (1.91 Å) and three longer (1.97 Å) Mn–O bond length. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent MnO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.25+, and one Co4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.25+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.25+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Co4+, and three equivalent Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.27–3.46 Å. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y2Co4O15 by Materials Project

Ba6Y2Co4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.70–3.17 Å. In the second 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 2.76–3.02 Å. In the third 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 2.79–3.15 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 2.60–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.35 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 four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Y3+, and one Co3+ atom to form distorted corner-sharing OBa4YCo octahedra. The corner-sharing octahedra tilt angles range from 54–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe8Co3O16 by Materials Project

Fe8Co3ZnO16 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 ZnO4 tetrahedra, corners with five CoO4 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 ZnO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, 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. In the second Co2+ site, Co2+ is bonded to four 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 2.00 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 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4B6O13 by Materials Project

Co4(BO2)6O crystallizes in the cubic I-43m space group. The structure is three-dimensional. Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with six equivalent BO4 tetrahedra and corners with three equivalent CoO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.01 Å) Co–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with four equivalent CoO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5SbO8 by Materials Project

Co5SbO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.20+ sites. In the first Co+2.20+ site, Co+2.20+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are one shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.12 Å) Co–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co+2.20+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCo3Sb trigonal pyramids. In the second O2- site, O2- is bonded to four Co+2.20+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2RuO4 by Materials Project

Co2RuO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Ru–O bond lengths. 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 RuO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.97 Å) and two longer (1.99 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 six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent RuO6 octahedra. There are four shorter (2.06 Å) and two longer (2.18 Å) Co–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 Ru4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru4+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗