DOI: 10.17188/1697242
title: Materials Data on CaRhO3 by Materials Project

description: CaRhO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. There are three inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Rh–O bond distances ranging from 1.97–2.10 Å. In the third Rh4+ site, Rh4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted OCa4Rh trigonal bipyramids that share corners with two equivalent OCa2Rh2 tetrahedra, corners with two equivalent OCa4Rh trigonal bipyramids, an edgeedge with one OCa2Rh2 tetrahedra, and edges with three OCa4Rh trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Rh4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Rh4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and three Rh4+ atoms. In the sixth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted OCa4Rh trigonal bipyramids that share corners with four OCa3Rh2 square pyramids, a cornercorner with one OCa2Rh2 tetrahedra, corners with two equivalent OCa4Rh trigonal bipyramids, edges with four OCa3Rh2 square pyramids, and edges with three OCa4Rh trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two Rh4+ atoms to form distorted OCa2Rh2 tetrahedra that share corners with five OCa3Rh2 square pyramids, corners with two equivalent OCa2Rh2 tetrahedra, corners with three OCa4Rh trigonal bipyramids, and an edgeedge with one OCa4Rh trigonal bipyramid. In the eighth O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted OCa3Rh2 square pyramids that share corners with four equivalent OCa2Rh3 square pyramids, corners with two equivalent OCa2Rh2 tetrahedra, corners with two equivalent OCa4Rh trigonal bipyramids, edges with five OCa3Rh2 square pyramids, and edges with three equivalent OCa4Rh trigonal bipyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Rh4+ atoms to form distorted OCa2Rh3 square pyramids that share corners with four equivalent OCa3Rh2 square pyramids, corners with three equivalent OCa2Rh2 tetrahedra, corners with two equivalent OCa4Rh trigonal bipyramids, edges with five OCa3Rh2 square pyramids, and an edgeedge with one OCa4Rh trigonal bipyramid.