Materials Data on KH28S4N7O16 by Materials Project
(KNH5O4)2(H2)6(NHO)2(HNO2)2(H2S)2(NH4SO)2(N2H3SO)2(NO)2(H2O)4H2O2(SO3H)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one aminohydroperoxide molecule, three hydrogen molecules, one hydrogen sulfide molecule, one hydroxylamine molecule, one hydroxylamine molecule, two water molecules, one water molecule, one KNH5O4 cluster, one N2H3SO cluster, one NH4SO cluster, and one SO3H cluster. In the KNH5O4 cluster, K1+ is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. The K–H bond length is 2.41 Å. The K–O bond length is 2.64 Å. N+1.57+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (2.12 Å) N–O bond length. There are five inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one K1+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The O–O bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the N2H3SO cluster, there are two inequivalent N+1.57+ sites. In the first N+1.57+ site, N+1.57+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N+1.57+ site, N+1.57+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.42 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a tetrahedral geometry to two N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.74 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the NH4SO cluster, N+1.57+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a 3-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.65 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the SO3H cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.75 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- 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:
- 1287197
- Report Number(s):
- mp-720529
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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