U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn3H24C4Se5(N4O5)3 by Materials Project
Abstract
Zn3(SeO3)5(CN3H6)4 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of sixteen guanidinium molecules and two Zn3(SeO3)5 sheets oriented in the (0, 1, 0) direction. In each Zn3(SeO3)5 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are eight inequivalent O2- sites. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198217
- 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; Zn3H24C4Se5(N4O5)3; C-H-N-O-Se-Zn
- OSTI Identifier:
- 1679341
- DOI:
- https://doi.org/10.17188/1679341
Citation Formats
The Materials Project. Materials Data on Zn3H24C4Se5(N4O5)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1679341.
The Materials Project. Materials Data on Zn3H24C4Se5(N4O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1679341
The Materials Project. 2019.
"Materials Data on Zn3H24C4Se5(N4O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1679341. https://www.osti.gov/servlets/purl/1679341. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679341,
title = {Materials Data on Zn3H24C4Se5(N4O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3(SeO3)5(CN3H6)4 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of sixteen guanidinium molecules and two Zn3(SeO3)5 sheets oriented in the (0, 1, 0) direction. In each Zn3(SeO3)5 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ 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 bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se2- atom.},
doi = {10.17188/1679341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}