Materials Data on Ti3H2O7 by Materials Project
H2Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two H2Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Ti–H bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.72–2.39 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one H1+ and five O2- atoms. The Ti–H bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.72–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.62–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to two Ti4+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ti4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ and 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:
- 1278715
- Report Number(s):
- mp-626569
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ti3H2O7 by Materials Project
Materials Data on Ti3H2O7 by Materials Project