U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuH12Se(NO)4 by Materials Project
Abstract
CuN3H9SeO4NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four CuN3H9SeO4 clusters. In each CuN3H9SeO4 cluster, Cu2+ is bonded in a 4-coordinate geometry to three N1- and one O2- atom. There are a spread of Cu–N bond distances ranging from 1.97–2.07 Å. The Cu–O bond length is 2.54 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707052
- 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; CuH12Se(NO)4; Cu-H-N-O-Se
- OSTI Identifier:
- 1286315
- DOI:
- https://doi.org/10.17188/1286315
Citation Formats
The Materials Project. Materials Data on CuH12Se(NO)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286315.
The Materials Project. Materials Data on CuH12Se(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286315
The Materials Project. 2020.
"Materials Data on CuH12Se(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286315. https://www.osti.gov/servlets/purl/1286315. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286315,
title = {Materials Data on CuH12Se(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuN3H9SeO4NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four CuN3H9SeO4 clusters. In each CuN3H9SeO4 cluster, Cu2+ is bonded in a 4-coordinate geometry to three N1- and one O2- atom. There are a spread of Cu–N bond distances ranging from 1.97–2.07 Å. The Cu–O bond length is 2.54 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1286315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}