Materials Data on Re2C3(ClO2)3 by Materials Project
Re2C3(O2Cl)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two Re2C3(O2Cl)3 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Re+5.50+ sites. In the first Re+5.50+ site, Re+5.50+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing ReCl2O3 square pyramids. There are a spread of Re–O bond distances ranging from 2.09–2.12 Å. There are one shorter (2.27 Å) and one longer (2.69 Å) Re–Cl bond lengths. In the second Re+5.50+ site, Re+5.50+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing ReCl2O3 square pyramids. There are a spread of Re–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.26 Å) and one longer (2.66 Å) Re–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Re+5.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+5.50+ 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:
- 1679042
- Report Number(s):
- mp-1204665
- Country of Publication:
- United States
- Language:
- English
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