Materials Data on ZnC2(SN)2 by Materials Project
Zn(SCN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn(SCN)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–N bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283681
- Report Number(s):
- mp-680579
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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