Materials Data on As2Cl3OF5 by Materials Project
As2OCl3F5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2OCl3F5 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The As–O bond length is 1.93 Å. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. In the second As5+ site, As5+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AsCl3O tetrahedra. The corner-sharing octahedral tilt angles are 53°. The As–O bond length is 1.70 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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:
- 1269832
- Report Number(s):
- mp-557417
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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