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Title: Materials Data on CuSn3H27C9NCl by Materials Project

Abstract

CuSn3C9NH27Cl crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of eight CuSn3C9NH27Cl clusters. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. Inmore » the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.18 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197282
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; CuSn3H27C9NCl; C-Cl-Cu-H-N-Sn
OSTI Identifier:
1758671
DOI:
https://doi.org/10.17188/1758671

Citation Formats

The Materials Project. Materials Data on CuSn3H27C9NCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758671.
The Materials Project. Materials Data on CuSn3H27C9NCl by Materials Project. United States. doi:https://doi.org/10.17188/1758671
The Materials Project. 2020. "Materials Data on CuSn3H27C9NCl by Materials Project". United States. doi:https://doi.org/10.17188/1758671. https://www.osti.gov/servlets/purl/1758671. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758671,
title = {Materials Data on CuSn3H27C9NCl by Materials Project},
author = {The Materials Project},
abstractNote = {CuSn3C9NH27Cl crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of eight CuSn3C9NH27Cl clusters. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.18 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.},
doi = {10.17188/1758671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}