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DOE OSTI2020

Materials Data on Co(N2Cl)3 by Materials Project

Co(N2Cl)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent ClN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.79 Å. N is bonded in a distorted single-bond geometry to one Co3+ and five Cl1- atoms. There are one shorter (2.24 Å) and four longer (2.86 Å) N–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve equivalent N atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent ClN6 octahedra. In the second Cl1- site, Cl1- is bonded to six equivalent N atoms to form ClN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoHgN6Cl5 by Materials Project

Co(N2Cl)3HgCl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two mercuric chloride molecules and two Co(N2Cl)3 clusters. In each Co(N2Cl)3 cluster, Co3+ is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Co–N bond distances ranging from 1.79–2.08 Å. There are four inequivalent N sites. In the first N site, N is bonded in an L-shaped geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. In the second N site, N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.20 Å. In the third N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.76 Å. In the fourth N site, N is bonded in a T-shaped geometry to one Co3+ and two equivalent N atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent N atoms. 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 CuS4(N2Cl)2 by Materials Project

CuCl2(NS)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and two CuCl2 ribbons oriented in the (1, 0, 0) direction. In each CuCl2 ribbon, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗