Materials Data on ReO2F3 by Materials Project
ReO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ReO2F3 ribbons oriented in the (1, 0, 0) direction. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.16 Å) Re–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ 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:
- 1280010
- Report Number(s):
- mp-641112
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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