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DOE OSTI2020

Materials Data on K4(S2O3)5 by Materials Project

K4S4O15(S)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of twenty-four hydrogen sulfide molecules and one K4S4O15 framework. In the K4S4O15 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.41 Å. There are two inequivalent S+2.60+ sites. In the first S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.60+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2S2O3 by Materials Project

K2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen sulfide molecules and one K2SO3 framework. In the K2SO3 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.87 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.03 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3TlS6 by Materials Project

HoHo2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four hydrogen sulfide molecules; and one Ho2TlS4 sheet oriented in the (0, 0, 1) direction. In the Ho2TlS4 sheet, Ho3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ho–S bond lengths are 2.42 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.13 Å. S2- is bonded in a distorted linear geometry to one Ho3+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2P2H8S4O15 by Materials Project

Nd2P2H8S2O15(S)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two Nd2P2H8S2O15 sheets oriented in the (0, 1, 0) direction. In each Nd2P2H8S2O15 sheet, there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.97 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+1.50+ sites. In the first S+1.50+ site, S+1.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.62 Å. In the second S+1.50+ site, S+1.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.64 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one S+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTeS4O9 by Materials Project

(BaTe(SO3)2)2(S)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of six hydrogen peroxide molecules; eight hydrogen sulfide molecules; and two BaTe(SO3)2 ribbons oriented in the (0, 1, 0) direction. In each BaTe(SO3)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.20 Å. Te4+ is bonded in a distorted single-bond geometry to one O2- atom. The Te–O bond length is 2.87 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one S3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaS5O8 by Materials Project

BaS2O8(S)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twelve hydrogen sulfide molecules and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaH2S5O6 by Materials Project

BaH2(SO3)2(S)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twelve hydrogen sulfide molecules and two BaH2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each BaH2(SO3)2 sheet, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.98–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S+1.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S3N by Materials Project

NS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules and eight NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.67+ atoms. Both N–S bond lengths are 1.62 Å. S+0.67+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2(SO2)2 by Materials Project

NaH2SO4S crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two NaH2SO4 sheets oriented in the (1, 0, 0) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S+2.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4S2O7 by Materials Project

Pb4SO7S crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one Pb4SO7 sheet oriented in the (0, 0, 1) direction. In the Pb4SO7 sheet, there are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.44 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.42 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.36 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb+2.50+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+2.50+ and one S2+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.50+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.50+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3S by Materials Project

(In)3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three indium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CuS4(NO6)2 by Materials Project

CuNa5S2(NO6)2(S)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional and consists of two copper molecules, four hydrogen sulfide molecules, and one Na5S2(NO6)2 framework. In the Na5S2(NO6)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(YbS2)3 by Materials Project

YbRb(YbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two ytterbium molecules; and one Rb(YbS2)2 sheet oriented in the (0, 0, 1) direction. In the Rb(YbS2)2 sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent S+1.33- atoms. All Rb–S bond lengths are 3.29 Å. Yb+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Yb–S bond lengths are 2.62 Å. S+1.33- is bonded in a 3-coordinate geometry to one Rb1+, one Yb+2.33+, and one S+1.33- atom. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2(S2O3)2 by Materials Project

(BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SeS3O7 by Materials Project

K2S2O7SeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules, four selenium molecules, and one K2S2O7 framework. In the K2S2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS6 by Materials Project

MoS6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and two MoS4 clusters. In each MoS4 cluster, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S1- atoms. All Mo–S bond lengths are 2.33 Å. S1- is bonded in a distorted single-bond geometry to one Mo6+ and one S1- atom. The S–S bond length is 2.09 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2S5O12 by Materials Project

(Cs(SO3)2)2S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs(SO3)2 framework. In the Cs(SO3)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q4 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.52–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.56 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.79 Å. In the second S+4.40+ site, S+4.40+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two S+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five hydrogen sulfide molecules and one Na6SO9 ribbon oriented in the (1, 0, 0) direction. In the Na6SO9 ribbon, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.30 Å) and one longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.85 Å) O–O bond length. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.29 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded to three Na1+ and one O2- atom to form distorted corner-sharing ONa3O tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one O2- atom. In the eighth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted ONa3S trigonal pyramids that share corners with two equivalent ONa3O tetrahedra and a cornercorner with one ONa3S trigonal pyramid. In the ninth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted ONa3S trigonal pyramids that share a cornercorner with one ONa3O tetrahedra and a cornercorner with one ONa3S trigonal pyramid.

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