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Title: Materials Data on CoP3H33C11I by Materials Project

Abstract

CoC2H6I(P(CH3)3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve trimethylphosphine molecules and four CoC2H6I clusters. In each CoC2H6I cluster, Co1+ is bonded in a distorted T-shaped geometry to two C4- and one I1- atom. There are one shorter (2.01 Å) and one longer (2.03 Å) Co–C bond lengths. The Co–I bond length is 2.74 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Co1+ and three H+0.88+ atoms to form distorted corner-sharing CCoH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Co1+ and three H+0.88+ atoms to form distorted corner-sharing CCoH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+more » is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one Co1+ atom.« less

Publication Date:
Other Number(s):
mp-1203987
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoP3H33C11I; C-Co-H-I-P
OSTI Identifier:
1653071
DOI:
https://doi.org/10.17188/1653071

Citation Formats

The Materials Project. Materials Data on CoP3H33C11I by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653071.
The Materials Project. Materials Data on CoP3H33C11I by Materials Project. United States. doi:https://doi.org/10.17188/1653071
The Materials Project. 2019. "Materials Data on CoP3H33C11I by Materials Project". United States. doi:https://doi.org/10.17188/1653071. https://www.osti.gov/servlets/purl/1653071. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653071,
title = {Materials Data on CoP3H33C11I by Materials Project},
author = {The Materials Project},
abstractNote = {CoC2H6I(P(CH3)3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve trimethylphosphine molecules and four CoC2H6I clusters. In each CoC2H6I cluster, Co1+ is bonded in a distorted T-shaped geometry to two C4- and one I1- atom. There are one shorter (2.01 Å) and one longer (2.03 Å) Co–C bond lengths. The Co–I bond length is 2.74 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Co1+ and three H+0.88+ atoms to form distorted corner-sharing CCoH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Co1+ and three H+0.88+ atoms to form distorted corner-sharing CCoH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one Co1+ atom.},
doi = {10.17188/1653071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}