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All sourcesNASA NTRSDOE OSTI
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 3-coordinate geometry to two N and one Cl1- atom. There is one shorter (1.83 Å) and one longer (1.89 Å) Pd–N bond length. The Pd–Cl bond length is 2.56 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 150 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.63 Å. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one N atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom.

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 (1, 0, 0) direction. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are three shorter (2.01 Å) and one longer (2.02 Å) Pd–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N site, N is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom.

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 Pd5(N9Cl5)2 by Materials Project

Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of four Pd(NCl)4 clusters and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 cluster, Pd+3.20+ is bonded in a distorted trigonal pyramidal geometry to four N+0.33- atoms. There are two shorter (1.90 Å) and two longer (2.13 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.75 Å. Cl1- is bonded in a single-bond geometry to one N+0.33- atom. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Pd–N bond lengths are 1.96 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded in a distorted octahedral geometry to five N+0.33- and one Cl1- atom. There are a spread of Pd–N bond distances ranging from 1.84–2.08 Å. The Pd–Cl bond length is 2.52 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 Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a 1-coordinate geometry to one Pd+3.20+ atom.

36 MATERIALS SCIENCE↗