Materials Data on TlHO by Materials Project
TlOH crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three TlOH sheets oriented in the (0, 0, 1) direction. In one of the TlOH sheets, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one H1+ and four O2- atoms. The Tl–H bond length is 2.48 Å. There are a spread of Tl–O bond distances ranging from 2.61–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.52 Å. There are a spread of Tl–O bond distances ranging from 2.45–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Tl–O bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.54 Å. There are four 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Tl1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one H1+ atom. In two of the TlOH sheets, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.67 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.44 Å. There are two shorter (2.68 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Tl1+ and one O2- atom. The H–O bond length is 0.98 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Tl1+ 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:
- 1278736
- Report Number(s):
- mp-626690
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na2TlP3H7N3O8 by Materials Project
Materials Data on TlH6C3S3(O4F3)3 by Materials Project