Materials Data on YH16C4N9O16 by Materials Project
YC4N9H16O16 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two YC4N9H16O16 ribbons oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There are a spread of C–N bond distances ranging from 1.32–1.43 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.61 Å. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.03 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ 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:
- 1286545
- Report Number(s):
- mp-708135
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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