Materials Data on Cs2ZnAgC5(SN)5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1676273· OSTI ID:1676273

Cs2AgZnC5(NS)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Cs2AgZnC5(NS)5 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one N3- atom. The Cs–N bond length is 3.15 Å. Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.95–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 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 1.19 Å. The C–S bond length is 1.62 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 1.19 Å. The C–S bond length is 1.62 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 1.19 Å. The C–S bond length is 1.61 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1676273
• Report Number(s): mp-1203581
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-C-Cs-N-S-Zn
Cs2ZnAgC5(SN)5
crystal structure