Materials Data on ReH3O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278813· OSTI ID:1278813

H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one rhenium;tetrahydrate molecule, one water molecule, and one ReH4O5 cluster. In the ReH4O5 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.72–1.85 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 linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1278813
• Report Number(s): mp-626829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-Re
ReH3O5
crystal structure