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DOE OSTI2020

Materials Data on TaAg7S6 by Materials Project

Ag7TaS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. All Ta–S bond lengths are 2.32 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.92 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.76 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.57 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.69 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.65 Å) Ag–S bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.21 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ce10Os2I17 by Materials Project

Cs2Ce10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with fourteen CeOs2I4 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six CeOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.15–4.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. The Ce–Os bond length is 2.78 Å. There are a spread of Ce–I bond distances ranging from 3.22–3.41 Å. In the second Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Ce–Os bond length is 2.72 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.40 Å. In the third Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two CeOsI5 octahedra, edges with six CeOs2I4 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Ce–Os bond length is 2.79 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.42 Å. In the fourth Ce site, Ce is bonded to two equivalent Os and four I atoms to form CeOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three CeOs2I4 octahedra, and edges with eight CeOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.81 Å) and one longer (2.90 Å) Ce–Os bond lengths. There are a spread of Ce–I bond distances ranging from 3.29–3.46 Å. Os is bonded to six Ce atoms to form edge-sharing OsCe6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the second I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the third I site, I is bonded in a distorted square co-planar geometry to four Ce atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Ce atoms. In the fifth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Ce atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to one Cs and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb3O8 by Materials Project

NaNb3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.50 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.38 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAgO3 by Materials Project

AgVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with eight equivalent VO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2H4O7 by Materials Project

H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.12 Å. There are three 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 0.97 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. Both H–O bond lengths are 1.23 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbHO3 by Materials Project

HSbO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are four shorter (1.96 Å) and two longer (2.09 Å) Sb–O bond lengths. 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 O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsPbS3 by Materials Project

PbCuAsS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.30 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 two shorter (2.31 Å) and one longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cu1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two Pb2+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KN3 by Materials Project

KN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to six N+0.33- atoms to form corner-sharing KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. There are two shorter (2.69 Å) and four longer (3.08 Å) K–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent K1+ and one N+0.33- atom. The N–N bond length is 1.12 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Ge4Pb3O14 by Materials Project

Pb3Ga2Ge4O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.89 Å) Ga–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ga3+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+, two equivalent Pb2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIn5Ir by Materials Project

YbIrIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form YbIn12 cuboctahedra that share corners with four equivalent YbIn12 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.33 Å) Yb–In bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Yb and eight equivalent In atoms to form distorted InYb4In8 cuboctahedra that share corners with four equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MnGa6 by Materials Project

Gd2MnGa6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with twelve equivalent GdGa12 cuboctahedra, faces with six equivalent GdGa12 cuboctahedra, and faces with four equivalent MnGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.09–3.11 Å. Mn is bonded to six Ga atoms to form MnGa6 octahedra that share faces with eight equivalent GdGa12 cuboctahedra. All Mn–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four Ga atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGeBr3 by Materials Project

CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2SO5 by Materials Project

ZnH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.06–2.21 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.48 Å) and two longer (1.50 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 Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH2SeO5 by Materials Project

MnH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH2SO5 by Materials Project

MnSO4H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.48 Å) and two longer (1.50 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 Mn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH2SO5 by Materials Project

CoH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.06–2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.48 Å) and two longer (1.50 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 Co2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH2SO5 by Materials Project

FeH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is two shorter (1.48 Å) and two longer (1.50 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 Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH2SO5 by Materials Project

NiH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.48 Å) and two longer (1.50 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 Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ni2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗