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DOE OSTI2020

Materials Data on Zn2Co2O5 by Materials Project

Co2Zn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.76–1.99 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fourth Co3+ site, Co3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.43 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Co3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Co3O8 by Materials Project

U2Co3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal pyramids that share edges with two CoO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.87–2.49 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal pyramids that share corners with two CoO4 trigonal pyramids and edges with two equivalent UO6 pentagonal pyramids. There are a spread of U–O bond distances ranging from 1.88–2.43 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal pyramids that share edges with two equivalent UO6 pentagonal pyramids and edges with two CoO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 2.00–2.42 Å. In the fourth U5+ site, U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.44 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.21 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one UO6 pentagonal pyramid, edges with two UO6 pentagonal pyramids, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the third 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 1.82–1.92 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one UO6 pentagonal pyramid, edges with two UO6 pentagonal pyramids, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.94–2.05 Å. In the fifth Co2+ site, Co2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the sixth Co2+ site, Co2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Co–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two U5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two U5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two U5+ and one Co2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U5+ and one Co2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one U5+ and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one U5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one U5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one U5+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4CoO5 by Materials Project

CoZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six CoO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra. In the tenth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Al4CoO10 by Materials Project

Ca3CoAl4O10 is Esseneite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three 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 CaO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ca–O bond distances ranging from 2.39–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.07 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CaO6 octahedra, corners with five AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 72–86°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent CoO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with three AlO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.74 Å) and three longer (1.79 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 CaO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–84°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the second O2- site, O2- is bonded to two Ca2+, one Co2+, and one Al3+ atom to form distorted corner-sharing OCa2AlCo tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Al3+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co2O5 by Materials Project

Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.11 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.90–2.38 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and two Co3+ atoms to form distorted OSr2Co2 tetrahedra that share corners with eight OSr4Co2 octahedra and corners with two equivalent OSr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–72°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two Sr2+ and two Co3+ atoms to form distorted OSr2Co2 tetrahedra that share corners with eight OSr4Co2 octahedra and corners with two equivalent OSr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–72°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. 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. In the third 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 three 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 three shorter (1.55 Å) and one longer (1.56 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 is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 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 150 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 120 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the triclinic P1 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 CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 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 LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 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 LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 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 LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 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 LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the trigonal R3 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 CoO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. 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 LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 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 corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.65 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 LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCoO2 by Materials Project

CaCoO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CoO4 trigonal pyramids, edges with seven CaO6 octahedra, and an edgeedge with one CoO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.28–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CoO4 trigonal pyramids, edges with seven CaO6 octahedra, and edges with three equivalent CoO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four CaO6 octahedra, corners with two equivalent CoO4 trigonal pyramids, and edges with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–85°. There are a spread of Co–O bond distances ranging from 1.96–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Co2+ atoms to form distorted OCaCo3 tetrahedra that share corners with two equivalent OCa5Co octahedra, corners with six OCa3Co2 square pyramids, corners with two equivalent OCaCo3 tetrahedra, an edgeedge with one OCa5Co octahedra, and an edgeedge with one OCa3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 13–82°. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Co2+ atoms to form OCa3Co2 square pyramids that share corners with two equivalent OCa5Co octahedra, corners with three equivalent OCa3Co2 square pyramids, corners with two equivalent OCaCo3 tetrahedra, edges with three equivalent OCa5Co octahedra, and edges with four equivalent OCa3Co2 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Co2+ atoms to form distorted OCa3Co2 square pyramids that share corners with two equivalent OCa5Co octahedra, corners with three equivalent OCa3Co2 square pyramids, corners with four equivalent OCaCo3 tetrahedra, edges with three equivalent OCa5Co octahedra, edges with two equivalent OCa3Co2 square pyramids, and an edgeedge with one OCaCo3 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Co2+ atom to form distorted OCa5Co octahedra that share corners with four OCa3Co2 square pyramids, corners with two equivalent OCaCo3 tetrahedra, edges with four equivalent OCa5Co octahedra, edges with six OCa3Co2 square pyramids, and an edgeedge with one OCaCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCo3O7 by Materials Project

MgCo3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.55 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. There are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Co–O bond distances ranging from 1.74–1.84 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Co–O bond distances ranging from 1.72–1.91 Å. In the third Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Co–O bond distances ranging from 1.76–2.10 Å. In the fourth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Co–O bond distances ranging from 1.73–1.86 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three CoO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.84–2.28 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mg2+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mg2+ and two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCo3O7 by Materials Project

Co3ZnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Co–O bond distances ranging from 1.72–1.83 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one ZnO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Co–O bond distances ranging from 1.74–1.95 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.41 Å. In the fourth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Co–O bond distances ranging from 1.72–1.84 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with three CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.16 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one ZnO5 square pyramid. There are a spread of Co–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Co4+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Co4+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Co8Sn3O20 by Materials Project

Ba3Co8Sn3O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.71 Å) and four longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with four CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three SnO6 octahedra and corners with three equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent CoO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CoO4 tetrahedra and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.75+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Co+2.75+ atoms. In the third O2- site, O2- is bonded to two Ba2+ and two Co+2.75+ atoms to form a mixture of distorted edge and corner-sharing OBa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co+2.75+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Co+2.75+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Sn4+ atoms to form distorted OBaSn3 tetrahedra that share corners with three OBa2Co2 tetrahedra and an edgeedge with one OBaSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Mn(Co2O7)2 by Materials Project

Ba5Mn(Co2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, edges with six equivalent BaO12 cuboctahedra, edges with six CoO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.37 Å. In the second 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 2.78–3.24 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one MnO6 octahedra, faces with five CoO6 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 2.81–3.25 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 2.72–2.96 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 2.68–2.95 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three CoO4 tetrahedra, faces with two BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.74–1.84 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three equivalent BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Co–O bond distances ranging from 1.74–1.85 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three CoO4 tetrahedra, faces with three BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share faces with three equivalent BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn7+, and one Co+2.75+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn7+, and one Co+2.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn7+, and one Co+2.75+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co+2.75+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Co+2.75+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn7+, and one Co+2.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn7+, and one Co+2.75+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn7+, and one Co+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Co10AsO20 by Materials Project

V3Co10AsO20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first 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 52–57°. There is three shorter (1.74 Å) and one longer (1.81 Å) V–O bond length. 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 51–59°. There are a spread of V–O bond distances ranging from 1.72–1.84 Å. In the third 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 53–58°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. There are eight inequivalent Co2+ sites. In the first 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 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 19°. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three 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 2.04–2.26 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. In the fourth 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 4–19°. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the fifth 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 57–63°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four 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 2.07–2.21 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 2.13–2.18 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.18 Å. 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 1.85–1.91 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with two equivalent OCo6 octahedra, corners with two OVCo3 trigonal pyramids, and edges with seven OCo4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one V5+ and three Co2+ atoms to form distorted OVCo3 trigonal pyramids that share a cornercorner with one OCo6 octahedra, corners with two equivalent OCo3As tetrahedra, corners with two equivalent OVCo3 trigonal pyramids, and edges with two equivalent OCo4As square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fifth O2- site, O2- is bonded to one V5+ and three Co2+ atoms to form distorted OVCo3 trigonal pyramids that share a cornercorner with one OCo6 octahedra, corners with two equivalent OVCo3 trigonal pyramids, edges with two equivalent OCo4As square pyramids, and an edgeedge with one OCo3As tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth 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, edges with two equivalent OCo6 octahedra, edges with two OCo4As square pyramids, an edgeedge with one OCo3As tetrahedra, and edges with two OVCo3 trigonal pyramids. In the seventh 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 OVCo3 trigonal pyramids, edges with two equivalent OCo4As square pyramids, and an edgeedge with one OVCo3 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the tenth 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, and edges with two equivalent OCo4As square pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co4O9 by Materials Project

Ca3Co4O9 crystallizes in the orthorhombic Cmm2 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 distorted CaO6 pentagonal pyramids that share corners with eight equivalent CoO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.38 Å) Ca–O bond lengths. 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 2.35–2.95 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 2.28–2.87 Å. In the fourth 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 2.44–2.82 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.99 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa3Co tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with seven OCa2Co2 tetrahedra and edges with two OCa3Co tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Co3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form a mixture of edge and corner-sharing OCa2Co2 tetrahedra. In the eighth O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form distorted OCa3Co tetrahedra that share corners with eight OCa2Co2 tetrahedra and edges with two OCa3Co tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa3Co tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the orthorhombic Pbcm 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 2.31–2.85 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 2.32–2.90 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.92–2.13 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with eight OCa4Co2 octahedra and corners with two equivalent OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–78°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with two OCa4Co2 octahedra, corners with four OCa2Co2 tetrahedra, edges with two OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with eight OCa4Co2 octahedra and corners with two equivalent OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–79°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with two OCa4Co2 octahedra, corners with four OCa2Co2 tetrahedra, edges with two OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Nd2Co4O15 by Materials Project

Ba4Sr2Nd2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 second 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 2.77–3.40 Å. In the third 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 2.79–3.32 Å. In the fourth 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 2.75–3.26 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.64 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 1.86–2.25 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 SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–64°. There are a spread of Co–O bond distances ranging from 1.83–1.91 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 SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Co–O bond distances ranging from 1.81–1.92 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 SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–64°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a distorted octahedral geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Dy2Co4O15 by Materials Project

Ba4Sr2Dy2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.72–3.10 Å. In the second 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 2.76–3.29 Å. In the third 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 2.76–3.39 Å. In the fourth 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 2.74–3.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.72 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.63 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.62 Å. There are four inequivalent Co3+ sites. In the first 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 SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Co–O bond distances ranging from 1.82–1.90 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 SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–64°. There are a spread of Co–O bond distances ranging from 1.81–1.94 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 SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the fourth 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 1.86–2.21 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two equivalent Sr2+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Dy3+, and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Dy3+, and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Dy3+, and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗