Materials Data on TePHO5 by Materials Project
PHTeO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PHTeO5 sheet oriented in the (1, 0, 1) direction. P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.12 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.78 Å) and two longer (2.80 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.32 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ 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:
- 1290631
- Report Number(s):
- mp-756804
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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