Materials Data on HoIO9 by Materials Project
(HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one HoO8I framework. In the HoO8I framework, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one IO6 octahedra, edges with two equivalent IO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ho–O bond distances ranging from 2.28–2.60 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.28 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.33 Å. In the sixth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ho and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and edges with two equivalent HoO7 pentagonal bipyramids.
- 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:
- 1679650
- Report Number(s):
- mp-1204365
- Country of Publication:
- United States
- Language:
- English
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