DOE OSTI2020
CaZrO3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Zr4+ atoms.