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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3AgC4(SN)4 by Materials Project

K3AgC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.43–3.60 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 2.82–2.98 Å. There are a spread of K–S bond distances ranging from 3.36–3.68 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent S2- atoms. There are a spread of K–N bond distances ranging from 2.92–3.04 Å. There are one shorter (3.42 Å) and one longer (3.59 Å) K–S bond lengths. Ag1+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.63 Å. 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 1.65 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 1.65 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 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C4+, and one S2- atom. The N–S bond length is 3.38 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Ag1+, one C4+, and one N3- 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 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ag1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgC2(SN)2 by Materials Project

KAg(CNS)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent S2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.23 Å. There are one shorter (3.39 Å) and one longer (3.45 Å) K–S bond lengths. Ag1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. There are two 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 1.65 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 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗