Materials Data on CaNiWO6 by Materials Project

Abstract

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.