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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SeS4(NCl)3 by Materials Project

SeS4(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeS4(NCl)3 clusters. there are six inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the fourth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the fifth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the sixth N+4.33+ site, N+4.33+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.26–2.80 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.28–2.81 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.98 Å. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.93 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se2- and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2S(NCl)2 by Materials Project

Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeS4N3Cl5 by Materials Project

N3SeS4Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. Se2- is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.25–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.09 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ and one Cl1- atom. The S–Cl bond length is 3.66 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Se2- and three S2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeS2(NCl)2 by Materials Project

SeS2(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SeS2(NCl)2 clusters. there are four inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.59 Å. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.48–3.10 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+, one S2-, and four Cl1- atoms. The Se–S bond length is 2.33 Å. There are a spread of Se–Cl bond distances ranging from 2.33–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 3.12 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+, one Se2-, and one Cl1- atom. The S–Cl bond length is 3.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Se2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeS4N3Cl5 by Materials Project

N3SeS4Cl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 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 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. Se2- is bonded to six Cl1- atoms to form corner-sharing SeCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Se–Cl bond distances ranging from 2.23–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.01 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se2- and two S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2SN2Cl by Materials Project

N2Se2SCl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four N2Se2SCl ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.90 Å. In the second Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.91 Å. S2- is bonded in a bent 120 degrees geometry to two N+0.50+ and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) S–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two Se1+ and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2S(NCl)2 by Materials Project

Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Se2- and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗