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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(N4Cl)2 by Materials Project

CoN3ClN5Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N5Cl clusters and two CoN3Cl ribbons oriented in the (0, 1, 0) direction. In each N5Cl cluster, there are five inequivalent N sites. In the first N site, N is bonded in a water-like geometry to one N and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.74 Å. In the second N site, N is bonded in a water-like geometry to two N atoms. There is one shorter (1.25 Å) and one longer (1.39 Å) N–N bond length. In the third N site, N is bonded in a linear geometry to two N atoms. The N–N bond length is 1.14 Å. In the fourth N site, N is bonded in a single-bond geometry to one N atom. In the fifth N site, N is bonded in a water-like geometry to two N atoms. Cl1- is bonded in a single-bond geometry to one N atom. In each CoN3Cl ribbon, Co2+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of Co–N bond distances ranging from 1.58–1.71 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 2.47 Å. In the second N site, N is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. In the third N site, N is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two N atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH16C4S4(N4Cl)2 by Materials Project

CoC4H16S4(N4Cl)2 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CoC4H16S4(N4Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Co–S bond lengths. Both Co–Cl bond lengths are 2.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16PdC4S4(N4Cl)2 by Materials Project

PdC4H16(N2S)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four PdC4H16(N2S)4 clusters. In each PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4S4N8(ClO)2 by Materials Project

C4TeS2(N4Cl)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur monoxide molecules and two C4TeS2(N4Cl)2 clusters. In each C4TeS2(N4Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one Te6+ atom. The N–Te bond length is 2.05 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te6+ is bonded in a distorted square co-planar geometry to two equivalent N1- and two equivalent S2- atoms. Both Te–S bond lengths are 2.68 Å. S2- is bonded in a distorted single-bond geometry to one N1- and one Te6+ atom. Cl1- is bonded in a distorted single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗