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DOE OSTI2020

Materials Data on K2AgC3(SN)3 by Materials Project

K2AgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four N3- and three S2- atoms. There are a spread of K–N bond distances ranging from 2.75–2.99 Å. There are a spread of K–S bond distances ranging from 3.31–3.59 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N3- and four S2- atoms. There are a spread of K–N bond distances ranging from 2.83–2.92 Å. There are a spread of K–S bond distances ranging from 3.36–3.45 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two S2- atoms. There are a spread of K–N bond distances ranging from 2.88–3.00 Å. Both K–S bond lengths are 3.43 Å. In the fourth K1+ site, K1+ is bonded to five N3- and two S2- atoms to form distorted KS2N5 pentagonal bipyramids that share a cornercorner with one AgS4 tetrahedra. There are a spread of K–N bond distances ranging from 2.88–3.10 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) K–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–3.43 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share a cornercorner with one KS2N5 pentagonal bipyramid and an edgeedge with one AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.73 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C4+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, three Ag1+, and one C4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, two Ag1+, and one C4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Ag1+, and one C4+ atom.

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DOE OSTI2020

Materials Data on SiC4(SN)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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DOE OSTI2020

Materials Data on ZnC2(SN)2 by Materials Project

Zn(SCN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn(SCN)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–N bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.

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DOE OSTI2020

Materials Data on SN by Materials Project

NS crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four NS clusters and four NS ribbons oriented in the (1, 0, 0) direction. In two of the NS clusters, N1+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.48 Å. S1- is bonded in a single-bond geometry to one N1+ atom. In two of the NS clusters, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one S1- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In one of the NS ribbons, there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.58 Å) and one longer (1.69 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.69 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.72 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.72 Å) N–S bond length. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. In the second S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In the fourth S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In three of the NS ribbons, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms.

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DOE OSTI2020

Materials Data on NiH2(SN)4 by Materials Project

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DOE OSTI2020

Materials Data on CoH2(SN)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SN by Materials Project

NS crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 150 degrees geometry to two equivalent S1- atoms. Both N–S bond lengths are 1.59 Å. In the second N1+ site, N1+ is bonded in a bent 150 degrees geometry to two equivalent S1- atoms. Both N–S bond lengths are 1.60 Å. In the third N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms.

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DOE OSTI2020

Materials Data on FeB18H42C8(SN)2 by Materials Project

FeB16(H8S)2(BH)2(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight tetramethylammonium molecules, and four FeB16(H8S)2 clusters. In each FeB16(H8S)2 cluster, Fe2+ is bonded in a distorted hexagonal bipyramidal geometry to six B and two equivalent S2- atoms. There are a spread of Fe–B bond distances ranging from 2.21–2.26 Å. Both Fe–S bond lengths are 2.27 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Fe2+, one B, and one H+0.95+ atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H+0.95+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a 2-coordinate geometry to three B, one H+0.95+, and one S2- atom. There is one shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. The B–H bond length is 1.20 Å. The B–S bond length is 1.93 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H+0.95+ atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to one Fe2+, three B, one H+0.95+, and one S2- atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.20 Å. The B–S bond length is 2.00 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one Fe2+ and one H+0.95+ atom. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a 1-coordinate geometry to two B, one H+0.95+, and one S2- atom. The B–H bond length is 1.20 Å. The B–S bond length is 1.98 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H+0.95+ atom. The B–H bond length is 1.21 Å. There are eight inequivalent H+0.95+ sites. In the first H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the second H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the third H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the seventh H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the eighth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a 4-coordinate geometry to one Fe2+ and three B atoms.

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DOE OSTI2020

Materials Data on Pd(SN)4 by Materials Project

Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. Both Pd–S bond lengths are 2.25 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SN by Materials Project

NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule. N1+ is bonded in an L-shaped geometry to two equivalent S1- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) N–S bond length. S1- is bonded in an L-shaped geometry to two equivalent N1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(SN)4 by Materials Project

Ni(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Ni(NS)4 clusters. Ni4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ni–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ni4+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Ni4+ and one N1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two N1+ atoms.

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DOE OSTI2020

Materials Data on H6C(SN)2 by Materials Project

CNH2S2NH4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight dithiocarbamic acid molecules.

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DOE OSTI2020

Materials Data on SN by Materials Project

NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS clusters. N1+ is bonded in a distorted single-bond geometry to one S1- atom. The N–S bond length is 1.49 Å. S1- is bonded in a distorted single-bond geometry to one N1+ atom.

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DOE OSTI2020

Materials Data on Pd(SN)4 by Materials Project

Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Pd–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.

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DOE OSTI2020

Materials Data on SN by Materials Project

NS is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NS sheet oriented in the (0, 0, 1) direction. N1+ is bonded to four equivalent S1- atoms to form a mixture of distorted corner and edge-sharing NS4 trigonal pyramids. All N–S bond lengths are 1.93 Å. S1- is bonded in a distorted see-saw-like geometry to four equivalent N1+ atoms.

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DOE OSTI2020

Materials Data on Pb(SN)2 by Materials Project

Pb(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pb(NS)2 clusters. Pb2+ is bonded in a 1-coordinate geometry to one N1+ and two equivalent S2- atoms. The Pb–N bond length is 2.27 Å. There are one shorter (2.78 Å) and one longer (2.93 Å) Pb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.71 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on H6C(SN)2 by Materials Project

CNH2S2NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four dithiocarbamic acid molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Anomalous Behavior in the Atomic Structure of Nb$^{3}$Sn under High Pressure

In the present study, the local atomic structure of a Nb3Sn superconductor sample has been probed by X-ray absorption fine structure (XAFS) as a function of hydrostatic pressure (from ambient up to 26 GPa) using a diamond anvil cell set-up. The analysis of the Nb-K edge extended X-ray absorption fine structure (EXAFS) data was carried out combining standard multi shell structural refinement and reverse Monte Carlo method to provide detailed in situ characterization of the pressure-induced evolution of the Nb local structure in Nb3Sn. The results highlight a complex evolution of Nb chains at the local atomic scale, with a peculiar correlated displacement of Nb–Nb and Nb–Nb–Nb configurations. Such a local effect appears related to anomalies evidenced by X-ray diffraction in other superconductors belonging to the same A15 crystallographic structure.

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