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DOE OSTI2020

Materials Data on Na2H18SO9 by Materials Project

Na(H2O)5Na(H2O)4S crystallizes in the tetragonal P4_322 space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules; one Na(H2O)4 ribbon oriented in the (0, 0, 1) direction; and one Na(H2O)5 ribbon oriented in the (0, 0, 1) direction. In the Na(H2O)4 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the Na(H2O)5 ribbon, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are five 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5As2(SO6)2 by Materials Project

Ba5As2SO12S crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Ba5As2SO12 framework. In the Ba5As2SO12 framework, there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2S2O3 by Materials Project

Tl2S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Tl2SO3 framework. In the Tl2SO3 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 3.08–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.42 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaS5O8 by Materials Project

BaS2O8(S)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and one BaS2O8 sheet oriented in the (0, 0, 1) direction. In the 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 2.75–2.96 Å. There are two inequivalent S+2.80+ sites. In the first S+2.80+ site, 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 (1.47 Å) S–O bond length. In the second S+2.80+ site, S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are eight 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 single-bond geometry to one Ba2+ and one S+2.80+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2WSO4 by Materials Project

Rb2WO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Rb2WO4 sheets oriented in the (0, 0, 1) direction. In each Rb2WO4 sheet, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.25 Å. W2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All W–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Se4S16O31 by Materials Project

Ba2S4O15(BaS2O8)2(Se)4(S)8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; one Ba2S4O15 sheet oriented in the (0, 0, 1) direction; and one BaS2O8 sheet oriented in the (0, 0, 1) direction. In the Ba2S4O15 sheet, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.96 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 (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond 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. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the BaS2O8 sheet, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.96 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 (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond 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. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the tenth 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 Na3SbS4O9 by Materials Project

Na3Sb(SO3)3S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na3Sb(SO3)3 framework. In the Na3Sb(SO3)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one S3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8S3O10 by Materials Project

CuH8(SO5)2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and four CuH8(SO5)2 clusters. In each CuH8(SO5)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are eight 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 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 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+3.33+ site, S+3.33+ 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S3N by Materials Project

NS3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four hydrogen sulfide molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.56 Å) and one longer (1.65 Å) N–S bond length. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two N2- atoms. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SO2)4 by Materials Project

BaS3O8S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one BaS3O8 framework. In the BaS3O8 framework, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are three inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.49 Å. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 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 one Ba2+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S7N by Materials Project

NS2(S)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty hydrogen sulfide molecules and four NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.29+ atoms. Both N–S bond lengths are 1.61 Å. S+0.29+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is beta-like structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHS2O3 by Materials Project

BaHSO3S crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules and two BaHSO3 sheets oriented in the (0, 0, 1) direction. In each BaHSO3 sheet, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.98 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2C(SO3)2 by Materials Project

Pb2CSO6S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Pb2CSO6 framework. In the Pb2CSO6 framework, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(HoS2)3 by Materials Project

HoLi(HoS2)2(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 Li(HoS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(HoS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.47 Å. Ho3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Ho–S bond lengths are 2.51 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAg(SO2)2 by Materials Project

NaAgSO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgSO4 sheet oriented in the (0, 1, 0) direction. In the NaAgSO4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.08 Å. In the second Ag3+ site, Ag3+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.09 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 one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ag3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3S by Materials Project

(Tl)3S crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.32 Å) and four longer (3.48 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 12-coordinate geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH12S2O9 by Materials Project

CaH12SO9S crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen sulfide molecules and two CaH12SO9 ribbons oriented in the (1, 0, 0) direction. In each CaH12SO9 ribbon, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.58 Å. There are twelve 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗