Materials Data on Te2W3(CO)15 by Materials Project
W3Te2(CO)6(CO)9 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules and four W3Te2(CO)6 clusters. In each W3Te2(CO)6 cluster, there are two inequivalent W+4.67+ sites. In the first W+4.67+ site, W+4.67+ is bonded in a distorted single-bond geometry to one Te2- atom. The W–Te bond length is 2.83 Å. In the second W+4.67+ site, W+4.67+ is bonded in a 2-coordinate geometry to two equivalent Te2- atoms. Both W–Te bond lengths are 3.00 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one Te2- and one O2- atom. The C–Te bond length is 3.06 Å. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 2-coordinate geometry to two W+4.67+, one C+1.33+, one Te2-, and two O2- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.42 Å) and one longer (3.81 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ and one Te2- 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:
- 1281035
- Report Number(s):
- mp-651051
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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