Materials Data on TiH14(OF)6 by Materials Project
TiH6(OF)6(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two TiH6(OF)6 ribbons oriented in the (1, 0, 0) direction. In each TiH6(OF)6 ribbon, Ti4+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Ti–O bond length. Both Ti–F bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.73 Å. The H–F bond length is 0.96 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one F1- atom. The O–F bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one H1+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one H1+ and one O2- 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:
- 1287229
- Report Number(s):
- mp-720741
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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