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DOE OSTI2020

Materials Data on CS2(NCl)3 by Materials Project

CS2(NCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four CS2(NCl)3 clusters. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.73 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ 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 single-bond geometry to one S2- atom. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.72 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. 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 single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCo(NCl)6 by Materials Project

Co4Tl4(NCl)19(NCl)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five chloramine molecules and one Co4Tl4(NCl)19 ribbon oriented in the (1, 0, 0) direction. In the Co4Tl4(NCl)19 ribbon, there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a distorted single-bond geometry to one N+0.33+ atom. The Co–N bond length is 1.74 Å. In the third Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Co–N bond length. In the fourth Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Co–N bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.93 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.27–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.30 Å. There are nineteen inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the sixth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the seventh N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eighth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the ninth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the tenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eleventh N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the twelfth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. In the thirteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the fifteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the sixteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. In the seventeenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the eighteenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.70 Å. In the nineteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Tl1+ and one N+0.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCo(NCl)6 by Materials Project

CoTl(NCl)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four cobalt molecules and four Tl(NCl)6 clusters. In each Tl(NCl)6 cluster, Tl1+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.81 Å. N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeSeS(NCl)2 by Materials Project

TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ 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 1.56 Å. Te4+ is bonded to one N1+, one Se2-, and three Cl1- atoms to form distorted corner-sharing TeSeNCl3 square pyramids. The Te–Se bond length is 2.61 Å. There are a spread of Te–Cl bond distances ranging from 2.45–2.90 Å. Se2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WS2(NCl)3 by Materials Project

WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ 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 S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeS2(NCl)2 by Materials Project

TeS2(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two TeS2(NCl)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. Te4+ is bonded in a 6-coordinate geometry to one N1+, one S2-, and four Cl1- atoms. The Te–S bond length is 2.50 Å. There are a spread of Te–Cl bond distances ranging from 2.53–3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S(NCl)3 by Materials Project

C2S(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2S(NCl)3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to two C4+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to two N1- and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ 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 single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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 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 Ti(NCl)3 by Materials Project

Ti(NCl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ti(NCl)3 ribbon oriented in the (1, 0, 0) direction. Ti4+ is bonded to two equivalent N+0.33- and four Cl1- atoms to form distorted edge-sharing TiN2Cl4 octahedra. There are one shorter (2.09 Å) and one longer (2.18 Å) Ti–N bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.20–2.70 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH6(NCl)2 by Materials Project

CoH6(NCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two CoH6(NCl)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CoN2Cl4 octahedra. Both Co–N bond lengths are 2.09 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ 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↗
DOE OSTI2020

Materials Data on CuH6(NCl)2 by Materials Project

CuH6(NCl)2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.36–3.01 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to three equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NCl)2 by Materials Project

Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.68 Å. All Fe–Cl bond lengths are 2.32 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(NCl)2 by Materials Project

Pd(NCl)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pd(NCl)2 ribbon oriented in the (0, 1, 0) direction. Pd2+ is bonded in a 4-coordinate geometry to two N and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Pd–N bond length. There are one shorter (2.50 Å) and one longer (2.53 Å) Pd–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in an L-shaped geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.69 Å. In the second N site, N is bonded in a bent 120 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Pd2+ and one N atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsRh2(NCl)10 by Materials Project

OsRh2(NCl)10 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two OsRh2(NCl)10 ribbons oriented in the (0, 1, 0) direction. Os8+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.28–2.32 Å. Rh4+ is bonded in a 5-coordinate geometry to five N+0.60- atoms. There are a spread of Rh–N bond distances ranging from 1.76–2.25 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a distorted single-bond geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 2.57 Å. In the second N+0.60- site, N+0.60- is bonded in an L-shaped geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.55 Å. In the third N+0.60- site, N+0.60- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.64 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os8+ and two equivalent N+0.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeP2C6(NCl)2 by Materials Project

C6P2Te(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2Te(NCl)2 clusters. there are six inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–C bond length. In the second C site, C is bonded in an L-shaped geometry to one C and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.90 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C atom. The C–C bond length is 1.35 Å. In the fourth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the fifth C site, C is bonded in a distorted single-bond geometry to one C, one P5+, and one Cl1- atom. The C–P bond length is 1.88 Å. The C–Cl bond length is 1.71 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to one C and one P5+ atom. The C–P bond length is 2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to one C and one N3- atom. The P–N bond length is 1.57 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to two C and one N3- atom. The P–N bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.97 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.92 Å. Te2- is bonded in a 3-coordinate geometry to two N3- and one Cl1- atom. The Te–Cl bond length is 2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗