Materials Data on WC4(BrO2)2 by Materials Project
WCOBr2(CO)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and one WCOBr2 cluster. In the WCOBr2 cluster, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) W–Br bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.30 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- 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:
- 1280986
- Report Number(s):
- mp-650526
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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