Materials Data on CaWO2 by Materials Project

Abstract

CaWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.60 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.25 Å. In the second W2+ site, W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.09–2.42 Å. In the third W2+ site, W2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.58 Å. In the fourth W2+ site, W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form distorted OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 33–53°. In the second O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form distorted OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 33–53°. In the third O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fourth O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fifth O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. In the sixth O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. In the seventh O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. In the eighth O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 22–66°.