Materials Data on Ho2WO6 by Materials Project
Ho2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.56 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.42 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.45 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent HoO7 pentagonal bipyramids and edges with two equivalent HoO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.88–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one W6+ atom to form a mixture of edge and corner-sharing OHo3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded to three Ho3+ and one W6+ atom to form distorted corner-sharing OHo3W tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom.
- 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:
- 1302862
- Report Number(s):
- mp-775211
- Country of Publication:
- United States
- Language:
- English
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