cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284996
title: Materials Data on NaTbO2 by Materials Project

description: NaTbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.34 Å) and two longer (2.94 Å) Na–O bond lengths. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TbO6 octahedra, edges with four equivalent TbO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.31 Å) and four longer (2.34 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.34 Å) and one longer (2.94 Å) O–Na bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.34 Å) and one longer (2.94 Å) O–Na bond lengths.
DOI: 10.17188/1284997
title: Materials Data on BHO2 by Materials Project

description: HBO2 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four trihydroxy boroxine molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. 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 0.99 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1284998
title: Materials Data on MgH12SO10 by Materials Project

description: (MgH11SO8)2H2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen molecules; eight hydrogen peroxide molecules; and two MgH11SO8 sheets oriented in the (-1, 0, 2) direction. In each MgH11SO8 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to two equivalent H1+ and four O2- atoms. Both Mg–H bond lengths are 2.34 Å. There are two shorter (2.01 Å) and two longer (2.06 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Mg–O bond length. There are eleven 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, 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. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the ninth 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 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. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1284999
title: Materials Data on NaSi3BO8 by Materials Project

description: NaBSi3O8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NaBSi3O8 clusters. Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.85–2.36 Å. B3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.34 Å) and one longer (1.63 Å) B–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 0.88–2.00 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.72 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.19 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1285000
title: Materials Data on ZnH8C2(SN3)2 by Materials Project

description: ZnC2H8(N3S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2H8(N3S)2 clusters. Zn2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are a spread of Zn–N bond distances ranging from 2.13–2.34 Å. C4+ is bonded in a distorted linear geometry to one N+2.33- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1285001
title: Materials Data on ScP3(HO2)6 by Materials Project

description: ScP3(HO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.
DOI: 10.17188/1285002
title: Materials Data on UH2Se2O9 by Materials Project

description: UH2Se2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se5+ is bonded to four O2- atoms to form distorted SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one U6+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se5+ atoms.
DOI: 10.17188/1285003
title: Materials Data on Ag7NO6 by Materials Project

description: Ag7NO6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent Ag1+ atoms to form distorted AgAg12 cuboctahedra that share corners with twelve equivalent AgAg12 cuboctahedra and faces with eight OAg6 octahedra. All Ag–Ag bond lengths are 3.33 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ag1+ and four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.40 Å. N5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All N–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ag1+ atoms to form OAg6 octahedra that share corners with six equivalent OAg6 octahedra and faces with four equivalent AgAg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ag1+ atoms to form OAg6 octahedra that share corners with six equivalent OAg6 octahedra and faces with four equivalent AgAg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1285004
title: Materials Data on H2SeNO4 by Materials Project

description: H6Se3(NO5)2NO2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules and two H6Se3(NO5)2 clusters. In each H6Se3(NO5)2 cluster, N is bonded in a distorted trigonal planar geometry to two H and one O atom. There is one shorter (1.04 Å) and one longer (1.73 Å) N–H bond length. The N–O bond length is 1.33 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one N atom. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.63 Å) and two longer (1.78 Å) Se–O bond length. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a water-like geometry to one H and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a water-like geometry to one H and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom.
DOI: 10.17188/1285005
title: Materials Data on Na2TeHSO5F3 by Materials Project

description: Na2HTeSO5F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.74 Å. There are one shorter (2.36 Å) and one longer (2.56 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. There are a spread of Na–F bond distances ranging from 2.45–2.79 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.92 Å) and one longer (2.42 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.96–2.05 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.55 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+, one Te4+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Te4+ atom.
DOI: 10.17188/1285006
title: Materials Data on Ca2H2S2O7 by Materials Project

description: Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one S4+ atom.
DOI: 10.17188/1285007
title: Materials Data on Mg3Si4(HO6)2 by Materials Project

description: Mg3Si4O10(OH)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg3Si4O10(OH)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1285008
title: Materials Data on Nb6HI11 by Materials Project

description: HNb6I11 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. The Nb–H bond length is 2.04 Å. There are a spread of Nb–I bond distances ranging from 2.87–3.00 Å. In the second Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. The Nb–H bond length is 2.06 Å. There are a spread of Nb–I bond distances ranging from 2.85–3.02 Å. In the third Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. H1- is bonded in an octahedral geometry to six Nb2+ atoms. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Nb2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the sixth I1- site, I1- is bonded in a 6-coordinate geometry to three Nb2+ atoms.
DOI: 10.17188/1285009
title: Materials Data on NaH4IO2 by Materials Project

description: NaH4O2I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH4O2I sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to four O2- and two equivalent I1- atoms to form distorted edge-sharing NaI2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.48 Å. Both Na–I bond lengths are 3.26 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 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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. I1- is bonded in an L-shaped geometry to two equivalent Na1+ atoms.