Materials Data on As3(HO2)5 by Materials Project
As3(HO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form corner-sharing AsO6 octahedra. There is two shorter (1.79 Å) and four longer (1.90 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one As5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ 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:
- 1201623
- Report Number(s):
- mp-27404
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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