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DOE OSTI2020

Materials Data on Pt(NCl)2 by Materials Project

Pt(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Pt(NCl)2 ribbons oriented in the (0, 1, 0) direction. Pt2+ is bonded in a distorted square co-planar geometry to two equivalent N and two equivalent Cl1- atoms. Both Pt–N bond lengths are 1.88 Å. Both Pt–Cl bond lengths are 2.43 Å. N is bonded in a 2-coordinate geometry to one Pt2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to one Pt2+ and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NCl)2 by Materials Project

Pt(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pt(NCl)2 clusters. Pt2+ is bonded in a square co-planar geometry to two equivalent N and two equivalent Cl1- atoms. Both Pt–N bond lengths are 1.81 Å. Both Pt–Cl bond lengths are 2.35 Å. N is bonded in a single-bond geometry to one Pt2+ atom. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NCl)2 by Materials Project

Pt(NCl)2 crystallizes in the tetragonal P4/m space group. The structure is one-dimensional and consists of one Pt(NCl)2 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to two equivalent Pt2+ and four equivalent Cl1- atoms. Both Pt–Pt bond lengths are 2.58 Å. All Pt–Cl bond lengths are 2.47 Å. In the second Pt2+ site, Pt2+ is bonded in a linear geometry to two equivalent Pt2+ atoms. N is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.58 Å. Cl1- is bonded in a bent 120 degrees geometry to one Pt2+ and one N atom.

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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Pt(NCl4)2 by Materials Project

Pt(NCl)2(HgCl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cis-diaminedichloroplatinum molecules and twelve mercuric chloride molecules.

36 MATERIALS SCIENCE↗
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 PtN4Cl5O by Materials Project

(PtCl3)2N2(NO)2(NCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloramine molecules, four nitroxyl molecules, and four trichloroplatinum molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPt(NCl)5 by Materials Project

CrPt(NCl)5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrPt(NCl)5 clusters. Cr6+ is bonded in a 2-coordinate geometry to four N+1.40- and one Cl1- atom. There is two shorter (1.61 Å) and two longer (2.29 Å) Cr–N bond length. The Cr–Cl bond length is 2.16 Å. Pt6+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Pt–Cl bond lengths. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Cr6+ atom. In the second N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Cr6+ and one N+1.40- atom. The N–N bond length is 1.30 Å. In the third N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to two equivalent N+1.40- and one Cl1- atom. The N–Cl bond length is 3.15 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ and one N+1.40- 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↗