Materials Data on Cd3H16C8(N10F)2 by Materials Project
Cd3C8H16(N10F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four N+2.60- and one F1- atom to form distorted corner-sharing CdN4F square pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cd–N bond distances ranging from 2.30–2.36 Å. The Cd–F bond length is 2.47 Å. In the second Cd2+ site, Cd2+ is bonded to four N+2.60- and two equivalent F1- atoms to form corner-sharing CdN4F2 octahedra. There are two shorter (2.31 Å) and two longer (2.39 Å) Cd–N bond lengths. Both Cd–F bond lengths are 2.38 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.37 Å. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.42 Å. In the second N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Cd2+ and two C4+ atoms. In the third N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+ and two C4+ atoms. In the fifth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.40 Å. In the sixth N+2.60- site, N+2.60- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the seventh N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the eighth N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the ninth N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the tenth N+2.60- site, N+2.60- is bonded in a 1-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. F1- is bonded in a distorted bent 120 degrees geometry to two Cd2+ atoms.
- 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:
- 1693178
- Report Number(s):
- mp-1214170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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