Materials Data on CaYb2O4 by Materials Project
CaYb2O4 crystallizes in the orthorhombic Pnma 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 2.40–2.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.23–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with four equivalent OCa2Yb4 octahedra, corners with six equivalent OCa2Yb3 square pyramids, corners with three equivalent OCa2Yb3 trigonal bipyramids, edges with two equivalent OCa2Yb3 square pyramids, edges with six OCa2Yb3 trigonal bipyramids, and a faceface with one OCa2Yb4 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with five equivalent OCa2Yb4 octahedra, corners with seven OCa2Yb3 trigonal bipyramids, edges with three equivalent OCa2Yb4 octahedra, edges with four equivalent OCa2Yb3 square pyramids, and edges with two equivalent OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–49°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and four Yb3+ atoms to form distorted OCa2Yb4 octahedra that share corners with three equivalent OCa2Yb3 square pyramids, corners with nine OCa2Yb3 trigonal bipyramids, edges with four equivalent OCa2Yb4 octahedra, edges with three equivalent OCa2Yb3 square pyramids, edges with three equivalent OCa2Yb3 trigonal bipyramids, and a faceface with one OCa2Yb3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 square pyramids that share corners with three equivalent OCa2Yb4 octahedra, corners with six equivalent OCa2Yb3 trigonal bipyramids, edges with three equivalent OCa2Yb4 octahedra, edges with two equivalent OCa2Yb3 square pyramids, and edges with six OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–30°.