Materials Data on Ho5(ReO6)2 by Materials Project
Ho5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.49 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.20 Å) and four longer (2.31 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, an edgeedge with one HoO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent HoO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two equivalent Re+4.50+ atoms to form distorted OHo2Re2 trigonal pyramids that share corners with eight OHo3Re tetrahedra, edges with four equivalent OHo3Re tetrahedra, and an edgeedge with one OHo2Re2 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Re+4.50+ atoms. In the third O2- site, O2- is bonded to three Ho3+ and one Re+4.50+ atom to form distorted OHo3Re tetrahedra that share corners with ten OHo3Re tetrahedra, a cornercorner with one OHo2Re2 trigonal pyramid, edges with three OHo3Re tetrahedra, and edges with two equivalent OHo2Re2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with ten OHo3Re tetrahedra, corners with three equivalent OHo2Re2 trigonal pyramids, and edges with four OHo3Re tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1204373
- Report Number(s):
- mp-29937
- Country of Publication:
- United States
- Language:
- English
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