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DOE OSTI2020

Materials Data on S5N2(O2F)4 by Materials Project

N2S(SO2F)4 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen sulfide molecules, and sixteen SO2F clusters. In each SO2F cluster, S+2.80+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. F1- is bonded in a single-bond geometry to one S+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S5N2ClO6 by Materials Project

N2(S)3S2O6Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, six hydrogen sulfide molecules, and two S2O6Cl clusters. In each S2O6Cl cluster, there are two inequivalent S+1.40+ sites. In the first S+1.40+ site, S+1.40+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.81 Å. In the second S+1.40+ site, S+1.40+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing SClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S+1.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. Cl1- is bonded in a single-bond geometry to one S+1.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S4N2O3F by Materials Project

N2(S)3SO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, twelve hydrogen sulfide molecules, and four SO3F clusters. In each SO3F cluster, S+0.25+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. F1- is bonded in a single-bond geometry to one S+0.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one Na2SO3 framework. In the Na2SO3 framework, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the fifth 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 2.37–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are three 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 (1.48 Å) and two 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. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ 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 to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS8Cl5O by Materials Project

SbSOCl5(S)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight hydrogen sulfide molecules and four SbSOCl5 clusters. In each SbSOCl5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.25 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.43 Å. S+0.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S+0.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6SN2 by Materials Project

NH3NH2H2(NH2)2SHS1 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, four hydrazine;sulfane molecules, four hydrogen molecules, and four hydrogen sulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnS16(Cl2O)2 by Materials Project

SnS2(OCl2)2(S)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six hydrogen sulfide molecules and four SnS2(OCl2)2 clusters. In each SnS2(OCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.36–2.42 Å. There are two inequivalent S+0.25+ sites. In the first S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S+0.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S+0.25+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS7IF6 by Materials Project

(S)6AsSIF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-six hydrogen sulfide molecules and one AsSIF6 ribbon oriented in the (0, 1, 0) direction. In the AsSIF6 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent S+0.29+ sites. In the first S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the second S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the third S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one S+0.29+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.95–3.90 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 3.07–3.66 Å. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one S+0.29+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.12–3.74 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LaPS2O7 by Materials Project

Na2LaPSO7S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na2LaPSO7 framework. In the Na2LaPSO7 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.95 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. S2+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is alpha U structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is alpha Samarium-like structured and crystallizes in the tetragonal I4_1/acd 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 SrH10(SO4)2 by Materials Project

SrH8SO7H2OS crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; eight water molecules; and two SrH8SO7 sheets oriented in the (1, 0, 0) direction. In each SrH8SO7 sheet, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 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 0.99 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 1.00 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH8SN3O by Materials Project

H2PN3H4OH2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two hydrogen sulfide molecules, and two PN3H4O clusters. In each PN3H4O cluster, P5+ is bonded in a distorted tetrahedral geometry to one N3-, two H1+, and one O2- atom. The P–N bond length is 1.57 Å. There is one shorter (1.41 Å) and one longer (1.45 Å) P–H bond length. The P–O bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one N3- and one O2- atom. The N–N bond length is 1.12 Å. The N–O bond length is 2.93 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted water-like geometry to one P5+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH28S4N7O16 by Materials Project

(KNH5O4)2(H2)6(NHO)2(HNO2)2(H2S)2(NH4SO)2(N2H3SO)2(NO)2(H2O)4H2O2(SO3H)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one aminohydroperoxide molecule, three hydrogen molecules, one hydrogen sulfide molecule, one hydroxylamine molecule, one hydroxylamine molecule, two water molecules, one water molecule, one KNH5O4 cluster, one N2H3SO cluster, one NH4SO cluster, and one SO3H cluster. In the KNH5O4 cluster, K1+ is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. The K–H bond length is 2.41 Å. The K–O bond length is 2.64 Å. N+1.57+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (2.12 Å) N–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one K1+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The O–O bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the N2H3SO cluster, there are two inequivalent N+1.57+ sites. In the first N+1.57+ site, N+1.57+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N+1.57+ site, N+1.57+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.42 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a tetrahedral geometry to two N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.74 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the NH4SO cluster, N+1.57+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a 3-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.65 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the SO3H cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.75 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 one S2- and one O2- atom. The O–O bond length is 1.44 Å. 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 single-bond geometry to one H1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is beta Np structured and crystallizes in the tetragonal P4_2 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 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH4S2O5 by Materials Project

CdH4SO5S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two CdH4SO5 ribbons oriented in the (0, 1, 0) direction. In each CdH4SO5 ribbon, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.44 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 0.98 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. 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 0.98 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S19F12 by Materials Project

(SbF6)2(S)19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of seventy-six hydrogen sulfide molecules and eight SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrH8SO7 by Materials Project

Li4CrH8O7S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Li4CrH8O7 framework. In the Li4CrH8O7 framework, there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.13 Å. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. Cr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and 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 1.01 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 0.97 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Cr4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Cr4+, and one H1+ atom.

36 MATERIALS SCIENCE↗