Materials Data on Ho3ReO8 by Materials Project

Abstract

Ho3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one ReO6 octahedra, and a faceface with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ho–O bond distances ranging from 2.24–2.41 Å. In the second 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 2.36–2.44 Å. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one ReO6 octahedra, and a faceface with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ho–O bond distances ranging from 2.24–2.42 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six HoO7 pentagonal bipyramids and edges with two HoO7 pentagonal bipyramids. There are a spread of Re–O bond distances ranging from 1.84–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted corner and edge-sharing OHo4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom.