Materials Data on Re6Se8O7F6 by Materials Project
(Re3Se4OF3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Re3Se4OF3 sheets oriented in the (1, 0, 0) direction. In each Re3Se4OF3 sheet, there are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.46–2.55 Å. The Re–F bond length is 1.94 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.58–2.67 Å. The Re–F bond length is 1.94 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.60 Å. The Re–F bond length is 1.94 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one F1- atom. The Se–F bond length is 3.24 Å. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one O2- atom. The Se–O bond length is 1.68 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one O2- atom. The Se–O bond length is 3.14 Å. O2- is bonded in a single-bond geometry to two Se2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ 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:
- 1685173
- Report Number(s):
- mp-1212165
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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