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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(AsS2)2 by Materials Project

Sr(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.02–3.33 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.92 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one As3+ atom. In the third S2- site, S2- is bonded to two equivalent Sr2+ and two As3+ atoms to form distorted corner-sharing SSr2As2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi(AsS2)2 by Materials Project

NaLi(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NaS6 octahedra, and edges with four equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–S bond distances ranging from 2.78–3.07 Å. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent LiS6 octahedra, and edges with four equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–S bond distances ranging from 2.72–2.89 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.38 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, two equivalent Li1+, and one As3+ atom to form a mixture of edge and corner-sharing SNa2Li2As square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+, two equivalent Li1+, and one As3+ atom to form a mixture of edge and corner-sharing SNa2Li2As square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Li1+, and two As3+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS2 by Materials Project

SSAs crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two SSAs ribbons oriented in the (1, 0, 1) direction. there are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. In the fourth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. In the fifth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to two As3+ atoms. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two As3+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two As3+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBiAs6H24C8(S6N)2 by Materials Project

RbBi(AsS2)6(N(CH3)4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six tetramethylammonium molecules and one RbBi(AsS2)6 framework. In the RbBi(AsS2)6 framework, Rb1+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.50 Å. Bi3+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Bi–S bond lengths are 2.87 Å. As3- is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.22 Å) and two longer (2.35 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent As3- atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Bi3+ and one As3- atom.

36 MATERIALS SCIENCE↗