Materials Data on Ho3ReO7 by Materials Project

Abstract

Ho3ReO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent ReO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ho–O bond distances ranging from 2.21–2.42 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Re–O bond distances ranging from 1.93–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Re5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with ten OHo4 tetrahedra and edges with three OHo3Re tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Re5+ atom to form a mixture of distorted edge and corner-sharing OHo3Re tetrahedra. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.