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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaFe2CoO7 by Materials Project

CaFe2CoO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.84 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with three equivalent FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, edges with two CoO6 octahedra, and edges with two equivalent FeO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three CoO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 1.80–1.90 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Fe–O bond distances ranging from 1.81–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fourth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three CoO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two equivalent FeO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.81–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one Fe atom. In the second O site, O is bonded to two Ca, one Fe, and one Co atom to form distorted corner-sharing OCa2FeCo tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Co atom. In the fourth O site, O is bonded to one Ca, two Fe, and one Co atom to form distorted OCaFe2Co tetrahedra that share corners with two OCa2FeCo tetrahedra and an edgeedge with one OCaFe2Co tetrahedra. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Co atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, and two Co atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Fe, and one Co atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Fe atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Fe atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Fe atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twelfth O site, O is bonded to one Ca, two Fe, and one Co atom to form distorted OCaFe2Co tetrahedra that share corners with three OCa2FeCo tetrahedra and an edgeedge with one OCaFe2Co tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Fe, and one Co atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12FeCo7O24 by Materials Project

Ca12FeCo7O24 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight 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 2.32–2.59 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 2.36–2.59 Å. In the third 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 2.31–2.57 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 2.36–2.61 Å. In the fifth 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 2.35–2.60 Å. In the sixth 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 2.31–2.59 Å. In the seventh 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 2.31–2.58 Å. In the eighth 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 2.36–2.61 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one FeO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There is five shorter (1.94 Å) and one longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.02 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.07–2.09 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.08 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the tenth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twelfth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Fe(CoO4)3 by Materials Project

Ca6Fe(CoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four 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 2.37–2.57 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 2.36–2.58 Å. In the third 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 2.36–2.57 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 2.37–2.58 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one FeO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There is two shorter (1.92 Å) and four longer (1.94 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.04–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form a mixture of distorted edge, face, and corner-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2FeCoO5 by Materials Project

Ca2FeCoO5 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 2.33–2.90 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 2.31–2.93 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. There are two inequivalent Co3+ sites. In the first 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Co–O bond distances ranging from 1.94–2.18 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 equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Co–O bond distances ranging from 1.88–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗