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DOE OSTI2020

Materials Data on SnH12Pt(N2Cl3)2 by Materials Project

Pt(NH3)4SnCl6 is Halite, Rock Salt structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Pt(NH3)4 clusters and four SnCl6 clusters. In each Pt(NH3)4 cluster, Pt2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pt–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. 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. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.49 Å) Sn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os(OF)2 by Materials Project

OsF4(OsO3F)2Os(OF)2 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroosmium molecules, two Os(OF)2 clusters, and four OsO3F clusters. In each Os(OF)2 cluster, Os6+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. Both Os–O bond lengths are 1.70 Å. Both Os–F bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In each OsO3F cluster, Os6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of Os–O bond distances ranging from 1.72–1.75 Å. The Os–F bond length is 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. F1- is bonded in a single-bond geometry to one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN2Cl4O by Materials Project

HgNCl2NClClO crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four chloramine molecules, two ClO clusters, and two HgNCl2 clusters. In each ClO cluster, O2- is bonded in a water-like geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.81 Å. Cl1- is bonded in an L-shaped geometry to two equivalent O2- atoms. In each HgNCl2 cluster, Hg2+ is bonded in a distorted bent 150 degrees geometry to two equivalent Cl1- atoms. Both Hg–Cl bond lengths are 3.59 Å. N2+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.70 Å. Cl1- is bonded in a single-bond geometry to one Hg2+ and one N2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPtN5ClO6 by Materials Project

PtNPO3N2ON2ClO2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules; two hydroxylamine, o-amino- molecules; two phosphonic acid molecules; two N2Cl clusters; and two PtN clusters. In each N2Cl cluster, N+0.60+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.60+ atoms. In each PtN cluster, Pt5+ is bonded in a distorted single-bond geometry to one N+0.60+ atom. The Pt–N bond length is 1.75 Å. N+0.60+ is bonded in a distorted single-bond geometry to one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H24C6(NCl3)3 by Materials Project

((CH3)2NH2)3SbCl5SbCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of six dimethylazanium molecules, two SbCl4 clusters, and two SbCl5 clusters. In each SbCl4 cluster, Sb3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.43–2.67 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In each SbCl5 cluster, Sb3- is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.44–2.91 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RePtN5Cl8O by Materials Project

ReCl6PtN3OClN2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules, four N2Cl clusters, and four PtN3OCl clusters. In each N2Cl cluster, N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.54 Å. Cl1- is bonded in a water-like geometry to two equivalent N+0.20+ atoms. In each PtN3OCl cluster, Pt2+ is bonded in a 4-coordinate geometry to three N+0.20+ and one Cl1- atom. There is one shorter (1.86 Å) and two longer (2.00 Å) Pt–N bond length. The Pt–Cl bond length is 2.41 Å. There are two inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Pt2+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The N–O bond length is 1.35 Å. O2- is bonded in a water-like geometry to two equivalent N+0.20+ atoms. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C15SO15 by Materials Project

Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster, there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 4-coordinate geometry to three C+2.80+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.51 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. There are twelve inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS3(NCl4)2 by Materials Project

MoNSCl6NS2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoNSCl6 clusters and four NS2Cl2 clusters. In each MoNSCl6 cluster, Mo6+ is bonded in a distorted octahedral geometry to one N4+ and five Cl1- atoms. The Mo–N bond length is 1.80 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.50 Å. N4+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.10 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ 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 1-coordinate geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In each NS2Cl2 cluster, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.03 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 single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2H21N7(ClO4)2 by Materials Project

(Ag(NH3)2)2(AgN3H7O4)2(NH3)2(H2)2(NH2O)2H2O2(ClO2)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrochloric acid molecule, one hydrogen molecule, one hydroxylamine molecule, one hypochlorous acid;hydrate molecule, one water molecule, one Ag(NH3)2 cluster, and one AgN3H7O4 cluster. In the Ag(NH3)2 cluster, Ag1+ is bonded in a distorted bent 120 degrees geometry to two N+0.71- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–N bond lengths. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.06 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 N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the AgN3H7O4 cluster, Ag1+ is bonded in a 2-coordinate geometry to three N+0.71- atoms. There are a spread of Ag–N bond distances ranging from 2.05–2.71 Å. There are three inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a 2-coordinate geometry to one Ag1+, two H1+, and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.46 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+0.71- and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN3Cl5 by Materials Project

FeNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeNCl4 clusters and four N2Cl clusters. In each FeNCl4 cluster, Fe2+ is bonded in a 5-coordinate geometry to one N1+ and four Cl1- atoms. The Fe–N bond length is 1.52 Å. There are a spread of Fe–Cl bond distances ranging from 2.17–2.22 Å. N1+ is bonded in a single-bond geometry to one Fe2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuXeF9 by Materials Project

XeF5AuF4 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four AuF4 clusters and four XeF5 clusters. In each AuF4 cluster, Au is bonded in a square co-planar geometry to four equivalent F atoms. All Au–F bond lengths are 1.97 Å. F is bonded in a single-bond geometry to one Au atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. All Xe–F bond lengths are 1.99 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS30 by Materials Project

S30C crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve hydrogen disulfide molecules, eight hydrogen sulfide molecules, two CS2 clusters, and eight S clusters. In each CS2 cluster, C4+ is bonded in a linear geometry to two equivalent S+0.13- atoms. Both C–S bond lengths are 1.55 Å. S+0.13- is bonded in a single-bond geometry to one C4+ atom. In each S cluster, there are three inequivalent S+0.13- sites. In the first S+0.13- site, S+0.13- is bonded in a single-bond geometry to two S+0.13- atoms. There are one shorter (1.90 Å) and one longer (3.69 Å) S–S bond lengths. In the second S+0.13- site, S+0.13- is bonded in a single-bond geometry to two S+0.13- atoms. The S–S bond length is 3.85 Å. In the third S+0.13- site, S+0.13- is bonded in a 1-coordinate geometry to two S+0.13- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS14 by Materials Project

CS2(S)12 is Tetraauricupride structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three CS2 clusters and three S clusters. In each CS2 cluster, C4+ is bonded in a linear geometry to two equivalent S+0.29- atoms. Both C–S bond lengths are 1.56 Å. S+0.29- is bonded in a single-bond geometry to one C4+ atom. In each S cluster, there are two inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a water-like geometry to two equivalent S+0.29- atoms. Both S–S bond lengths are 2.07 Å. In the second S+0.29- site, S+0.29- is bonded in a water-like geometry to two equivalent S+0.29- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2SCl12 by Materials Project

Ti2Cl9SCl3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen SCl3 clusters and eighteen Ti2Cl9 clusters. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.00–2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In each Ti2Cl9 cluster, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.55 Å. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form distorted face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.62 Å. There are nine 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 an L-shaped geometry to two 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 an L-shaped geometry to two Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAu(I4N)2 by Materials Project

AuI4InI4N2 is Modderite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four AuI4 clusters, and four InI4 clusters. In each AuI4 cluster, Au3+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each InI4 cluster, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.71–2.83 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Ir(NCl)10 by Materials Project

IrCl6(CoN3Cl)2(N2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two chlorine molecules, four nitrogen molecules, four CoN3Cl clusters, and two IrCl6 clusters. In each CoN3Cl cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three N+0.20+ atoms. There is one shorter (1.60 Å) and two longer (1.78 Å) Co–N bond length. There are two inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a distorted water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.20+ atoms. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.30–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir2Pt(NCl)10 by Materials Project

PtCl6(IrN5Cl2)2 is Krennerite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four IrN5Cl2 clusters and two PtCl6 clusters. In each IrN5Cl2 cluster, Ir5+ is bonded in a 6-coordinate geometry to five N+0.60- and one Cl1- atom. There are a spread of Ir–N bond distances ranging from 1.80–2.31 Å. The Ir–Cl bond length is 2.44 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in an L-shaped geometry to one Ir5+ and one Cl1- atom. The N–Cl bond length is 1.54 Å. In the second N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir5+ atom. In the third N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir5+ atom. There are two 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 Ir5+ atom. In each PtCl6 cluster, Pt6+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (2.34 Å) Pt–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuSCl7 by Materials Project

AuCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuCl4 clusters and four SCl3 clusters. In each AuCl4 cluster, Au1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗