Materials Data on CaFeWO6 by Materials Project

CaWFeO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.85 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.83 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the fourth O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the eighth O site, O is bonded in a distorted square co-planar geometry to two Ca, one W, and one Fe atom.