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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SNClO by Materials Project

NSOCl is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SNClO by Materials Project

NSOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.03 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.42 Å. The S–Cl bond length is 2.04 Å. In the third S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗