Materials Data on FeAg3H6(C3N4)2 by Materials Project
Fe(Ag(CN)3)2Ag(NH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four iron molecules, four Ag(CN)3 clusters, and four Ag(NH3)2 clusters. In each Ag(CN)3 cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four N3- atoms to form edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.15–2.50 Å. In the second Ag1+ site, Ag1+ is bonded to four N3- atoms to form distorted edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.17–2.54 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ag1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C2+ atom. In each Ag(NH3)2 cluster, Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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:
- 1284564
- Report Number(s):
- mp-690706
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on ZrAg2H24(N4F3)2 by Materials Project
Materials Data on AgH3CN2 by Materials Project
Materials Data on TlAg(CN)2 by Materials Project
Dataset
·
Thu Jul 12 00:00:00 EDT 2018
·
OSTI ID:1683062
Materials Data on AgH3CN2 by Materials Project
Dataset
·
Thu Jan 10 23:00:00 EST 2019
·
OSTI ID:1655137
Materials Data on TlAg(CN)2 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1278078