Materials Data on H12WN3O3F5 by Materials Project
WH3O3F4NH3NH4NH2F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonium molecules, eight monofluoroamine molecules, and eight WH3O3F4 clusters. In each WH3O3F4 cluster, W6+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) W–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.59 Å. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.48 Å. The H–F bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1288424
- Report Number(s):
- mp-745199
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zr4H22N4O3F20 by Materials Project
Materials Data on H12WN3(OF)3 by Materials Project