Materials Data on CaNiWO6 by Materials Project

Abstract

CaWNiO6 crystallizes in the monoclinic Pc 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 2.31–2.60 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 24–28°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. Ni4+ 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 24–28°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ni–O bond length. 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 3-coordinate geometry to one Ca2+, one W6+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent 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 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Ni4+ atom.