Materials Data on TmH16C4N11O13 by Materials Project
TmC4H16(NO)10NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two TmC4H16(NO)10 clusters. In each TmC4H16(NO)10 cluster, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are ten inequivalent N+0.82- sites. In the first N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N+0.82- site, N+0.82- is bonded in a trigonal planar 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 third N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the seventh N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the ninth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the tenth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+0.82- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+0.82- 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:
- 1287462
- Report Number(s):
- mp-722318
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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