Materials Data on CuH6CN2O3 by Materials Project
Cu(NH3)2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu(NH3)2CO3 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square pyramidal geometry to two N3- and three O2- atoms. There are one shorter (2.01 Å) and one longer (2.03 Å) Cu–N bond lengths. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- 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 N3- site, N3- 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. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Cu2+ 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:
- 1200055
- Report Number(s):
- mp-24362
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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