Materials Data on Tc2H24C8S4Cl6O5 by Materials Project
Tc2S4O5Cl6(CH3)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and two Tc2S4O5Cl6 clusters. In each Tc2S4O5Cl6 cluster, Tc3- is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TcCl3O3 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tc–O bond distances ranging from 1.80–2.14 Å. There are a spread of Tc–Cl bond distances ranging from 2.36–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Tc3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc3- and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc3- and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- 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:
- 1705727
- Report Number(s):
- mp-1204613
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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