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Title: Materials Data on Zn3Si14H90(C15O2)2 by Materials Project

Abstract

Zn3Si4H6(CO2)2(Si(CH3)3)8(Si(CH3)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two Zn3Si4H6(CO2)2 clusters. In each Zn3Si4H6(CO2)2 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Zn–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the second Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length ismore » 1.70 Å. In the third Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the fourth Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.71 Å. There are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Zn and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200390
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zn3Si14H90(C15O2)2; C-H-O-Si-Zn
OSTI Identifier:
1753608
DOI:
https://doi.org/10.17188/1753608

Citation Formats

The Materials Project. Materials Data on Zn3Si14H90(C15O2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1753608.
The Materials Project. Materials Data on Zn3Si14H90(C15O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753608
The Materials Project. 2019. "Materials Data on Zn3Si14H90(C15O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753608. https://www.osti.gov/servlets/purl/1753608. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1753608,
title = {Materials Data on Zn3Si14H90(C15O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3Si4H6(CO2)2(Si(CH3)3)8(Si(CH3)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two Zn3Si4H6(CO2)2 clusters. In each Zn3Si4H6(CO2)2 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Zn–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the second Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the third Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the fourth Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.71 Å. There are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Zn and one Si atom.},
doi = {10.17188/1753608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}