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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Ca12ScCo7O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven 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 2.41–2.53 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 2.35–2.60 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 2.41–2.55 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 2.34–2.64 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 2.31–2.64 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 2.39–2.60 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 2.32–2.66 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. There are four 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 ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. 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 2.01–2.12 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 2.07–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form distorted OCa4ScCo octahedra that share corners with fourteen OCa4Co2 octahedra, edges with two OCa4ScCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 13–68°. 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 OCa4ScCo octahedra, edges with three OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form distorted OCa4ScCo octahedra that share corners with fourteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with thirteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the fifth O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form distorted OCa4ScCo octahedra that share corners with thirteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the eighth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OCa4Co2 octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the tenth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. 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 OCa4Co2 octahedra, edges with three OCa4ScCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Ca6Sc(CoO4)3 crystallizes in the trigonal R32 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 2.33–2.66 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 2.35–2.63 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Sc–O bond lengths are 2.15 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 ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations