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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2NiWO6 by Materials Project

Ca2NiWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Ni–O bond distances ranging from 2.09–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Ni2+ atom to form distorted corner-sharing OCa2NiW tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ni2(WO6)2 by Materials Project

Ca3Ni2(WO6)2 crystallizes in the triclinic P1 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 distorted CaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent CaO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–69°. There are a spread of Ca–O bond distances ranging from 2.24–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent CaO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.55 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO6 octahedra, edges with four CaO6 octahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two CaO6 octahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with eight CaO6 octahedra, an edgeedge with one CaO6 octahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Ni–O bond distances ranging from 1.96–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one W6+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OCa2NiW trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to one Ca2+, one W6+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one W6+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OCa2NiW trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Ni3+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ni2(WO6)2 by Materials Project

Ca3Ni2(WO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.35–2.56 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 2.34–2.71 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 2.37–2.72 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Ni–O bond distances ranging from 1.99–2.10 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni3+ atom. In the third O2- site, O2- is bonded to two Ca2+, one W6+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OCa2NiW tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one W6+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OCa2NiW tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one W6+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OCa2NiW trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Ni3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Ni3+ atom. In the tenth O2- site, O2- is bonded to two Ca2+, one W6+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OCa2NiW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Ni3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNiWO6 by Materials Project

CaWNiO6 is trigonal omega-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2NiWO6 by Materials Project

Ca2NiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.04 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2NiWO6 by Materials Project

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

36 MATERIALS SCIENCE↗