Materials Data on ZnH4(IO4)2 by Materials Project
ZnH4(O4I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the fourth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
- 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:
- 1290754
- Report Number(s):
- mp-757256
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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