Materials Data on ThH20C4S2N8O15 by Materials Project
(ThC4N8H18S2O13)2(H2O)2O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules, eight water molecules, and eight ThC4N8H18S2O13 clusters. In each ThC4N8H18S2O13 cluster, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.60 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.75- 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+0.75- 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+0.75- and one O2- atom. Both C–N bond lengths are 1.34 Å. 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+0.75- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. There are eight inequivalent N+0.75- sites. In the first N+0.75- site, N+0.75- 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 second N+0.75- site, N+0.75- 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 third N+0.75- site, N+0.75- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the fourth N+0.75- site, N+0.75- 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 fifth N+0.75- site, N+0.75- 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 sixth N+0.75- site, N+0.75- 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 seventh N+0.75- site, N+0.75- 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 eighth N+0.75- site, N+0.75- 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. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two 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:
- 1286419
- Report Number(s):
- mp-707467
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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