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DOE OSTI2020

Materials Data on PtRh2(NCl)10 by Materials Project

(RhCl)2Pt(N2Cl3)2(N2)2(NCl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, two Pt(N2Cl3)2 clusters, and four RhCl clusters. In each Pt(N2Cl3)2 cluster, Pt2+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Pt–Cl bond lengths. N+0.20+ is bonded in a distorted water-like geometry to one Cl1- atom. The N–Cl bond length is 2.41 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pt2+ and two equivalent N+0.20+ atoms. In each RhCl cluster, Rh3+ is bonded in a 4-coordinate geometry to one Cl1- atom. The Rh–Cl bond length is 2.35 Å. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf4(NCl)4 by Materials Project

NaHf4(NCl)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.76 Å) and two longer (2.80 Å) Na–Cl bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Hf–N bond lengths. There are two shorter (2.86 Å) and one longer (2.92 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.86 Å) and two longer (2.94 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with four equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(NCl)2 by Materials Project

Sr3Ca(NCl)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with four equivalent CaN3Cl3 octahedra, and edges with eight SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.65 Å) Sr–N bond lengths. There are one shorter (3.06 Å) and two longer (3.09 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form distorted SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.64 Å) Sr–N bond lengths. There are two shorter (3.12 Å) and one longer (3.13 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.59 Å) and two longer (2.60 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.17 Å) Sr–Cl bond lengths. Ca2+ is bonded to three N3- and three Cl1- atoms to form distorted CaN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with two equivalent CaN3Cl3 octahedra, and edges with ten SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.48 Å) and two longer (2.51 Å) Ca–N bond lengths. There are two shorter (3.11 Å) and one longer (3.15 Å) Ca–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form NSr4Ca2 octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second N3- site, N3- is bonded to five Sr2+ and one Ca2+ atom to form NSr5Ca octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second Cl1- site, Cl1- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form distorted ClSr4Ca2 octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl by Materials Project

NCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Cl bond lengths are 2.33 Å. Cl1- is bonded to six equivalent N1+ atoms to form a mixture of edge and corner-sharing ClN6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NCl)2 by Materials Project

Pt(NCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cis-diaminedichloroplatinum molecules. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to two N and two Cl1- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Pt–N bond length. There are one shorter (2.37 Å) and one longer (2.41 Å) Pt–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Pt2+ atom. In the second N site, N is bonded in a single-bond geometry to one Pt2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf3(NCl)3 by Materials Project

NaHf3(NCl)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form NaCl6 octahedra that share corners with six HfN4Cl3 trigonal pyramids, edges with three equivalent NaCl6 octahedra, and edges with six HfN4Cl3 trigonal pyramids. All Na–Cl bond lengths are 2.80 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.96 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.95 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six equivalent NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5(NCl)5 by Materials Project

NaTi5(NCl)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with eight TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with two TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Na–Cl bond distances ranging from 2.81–3.02 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.04 Å. Both Ti–Cl bond lengths are 2.54 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. Both Ti–Cl bond lengths are 2.54 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.99–2.04 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Ti–Cl bond lengths. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. There are one shorter (2.51 Å) and one longer (2.57 Å) Ti–Cl bond lengths. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–N bond distances ranging from 1.97–2.05 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Ti–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the third N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fourth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fifth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl by Materials Project

NCl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. N1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All N–Cl bond lengths are 2.52 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf6(NCl)6 by Materials Project

NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six Cl atoms. All Na–Cl bond lengths are 2.77 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoH18(NCl)6 by Materials Project

FeCl6Co(NH3)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four azane;cobalt molecules and four hexachloro iron molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S3(NCl)2 by Materials Project

S3N2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent N4+ sites. In the first 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 (1.64 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ and two equivalent Cl1- atoms. There are one shorter (2.76 Å) and one longer (3.53 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (2.93 Å) and one longer (3.48 Å) S–Cl bond lengths. In the third S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.22–3.55 Å. 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 2-coordinate geometry to six S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS4(NCl)5 by Materials Project

TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. There are five 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 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeS4(NCl)4 by Materials Project

(NS)4TeCl4 is alpha carbon monoxide-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four TeCl4 clusters. In each TeCl4 cluster, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.48–2.54 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS4(NCl)4 by Materials Project

TiCl4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four titanium tetrachloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgS4(NCl)3 by Materials Project

HgCl3N3S4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S4 clusters and two HgCl3 ribbons oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In each HgCl3 ribbon, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.42–3.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH6(NCl)2 by Materials Project

Mg(NH3)2Cl2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two Mg(NH3)2Cl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing MgN2Cl4 octahedra. Both Mg–N bond lengths are 2.17 Å. There are two shorter (2.57 Å) and two longer (2.60 Å) Mg–Cl bond lengths. N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. 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 Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH9(NCl)3 by Materials Project

InH12(N2Cl)2InH6(NCl2)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InH12(N2Cl)2 cluster and one InH6(NCl2)2 cluster. In the InH12(N2Cl)2 cluster, In3+ is bonded in an octahedral geometry to four N3- and two equivalent Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) In–N bond lengths. Both In–Cl bond lengths are 2.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one In3+ atom. In the InH6(NCl2)2 cluster, In3+ is bonded in an octahedral geometry to two equivalent N3- and four Cl1- atoms. Both In–N bond lengths are 2.24 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) In–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three 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. In the third 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 single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NCl)2 by Materials Project

PtN4PtCl4 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of two platinum(iv) chloride molecules and two tetraaminoplatinum molecules.

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