cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199709
title: Materials Data on BaH3C3O7 by Materials Project

description: BaC3H3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–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 linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the third 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.
DOI: 10.17188/1199710
title: Materials Data on KNa(BH4)2 by Materials Project

description: NaK(BH4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent H+0.50+ atoms to form KH12 cuboctahedra that share edges with six equivalent KH12 cuboctahedra, edges with six equivalent NaH12 cuboctahedra, and edges with six equivalent BH4 tetrahedra. All K–H bond lengths are 2.79 Å. Na1+ is bonded to twelve H+0.50+ atoms to form distorted NaH12 cuboctahedra that share edges with six equivalent KH12 cuboctahedra, edges with six equivalent NaH12 cuboctahedra, and edges with six equivalent BH4 tetrahedra. There are six shorter (2.44 Å) and six longer (2.67 Å) Na–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent KH12 cuboctahedra and edges with three equivalent NaH12 cuboctahedra. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one B3- atom.
DOI: 10.17188/1199711
title: Materials Data on SrH2 by Materials Project

description: SrH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.37–2.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Sr2+ atoms to form distorted HSr5 trigonal bipyramids that share corners with twelve equivalent HSr6 octahedra, corners with eight equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr5 trigonal bipyramids, and faces with six equivalent HSr6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. In the second H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with twelve equivalent HSr6 octahedra, corners with twelve equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr6 octahedra, faces with two equivalent HSr6 octahedra, and faces with six equivalent HSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1199712
title: Materials Data on SnH8(NCl3)2 by Materials Project

description: (NH4)2SnCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1199713
title: Materials Data on Mg3Si2H4O9 by Materials Project

description: Mg3Si2O5(OH)4 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of one Mg3Si2O5(OH)4 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Mg2+ and one H1+ atom.
DOI: 10.17188/1199714
title: Materials Data on AlZnH4O2F5 by Materials Project

description: ZnAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form ZnO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Zn–O bond lengths are 2.03 Å. All Zn–F bond lengths are 2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1199715
title: Materials Data on GaMo3 by Materials Project

description: Mo3Ga crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Ga atoms. Both Mo–Mo bond lengths are 2.49 Å. All Mo–Ga bond lengths are 2.78 Å. Ga is bonded to twelve equivalent Mo atoms to form a mixture of face and edge-sharing GaMo12 cuboctahedra.
DOI: 10.17188/1199716
title: Materials Data on SmH3(CO2)3 by Materials Project

description: SmH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.59 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C2+ atom.
DOI: 10.17188/1199717
title: Materials Data on TbAg3H6C6(N2O)3 by Materials Project

description: TbAg3C6H6(N2O)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Tb–N bond lengths are 2.52 Å. All Tb–O bond lengths are 2.44 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 1-coordinate geometry to one Tb3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms.
DOI: 10.17188/1199718
title: Materials Data on K2LiAlH6 by Materials Project

description: K2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve H1- atoms to form KH12 cuboctahedra that share corners with nine KH12 cuboctahedra, corners with three equivalent LiH6 octahedra, faces with seven KH12 cuboctahedra, faces with three equivalent LiH6 octahedra, and faces with four AlH6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of K–H bond distances ranging from 2.82–2.86 Å. In the second K1+ site, K1+ is bonded to twelve H1- atoms to form KH12 cuboctahedra that share corners with nine KH12 cuboctahedra, corners with three equivalent AlH6 octahedra, faces with seven KH12 cuboctahedra, faces with three equivalent AlH6 octahedra, and faces with four equivalent LiH6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–H bond distances ranging from 2.83–2.90 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with three equivalent KH12 cuboctahedra, corners with three equivalent AlH6 octahedra, faces with seven KH12 cuboctahedra, and a faceface with one AlH6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.01 Å) and three longer (2.04 Å) Li–H bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Al–H bond lengths are 1.79 Å. In the second Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with two equivalent LiH6 octahedra. All Al–H bond lengths are 1.77 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four K1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1199719
title: Materials Data on BeH8(ClO2)2 by Materials Project

description: BeH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.15 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.14 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four H1+ atoms.
DOI: 10.17188/1199720
title: Materials Data on H8C3SN(OF)3 by Materials Project

description: (CH3)2NH2CF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, four fluoroform molecules, and four sulfur trioxide molecules.
DOI: 10.17188/1199721
title: Materials Data on H4CN2O by Materials Project

description: CO(NH2)2 is gamma plutonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1199722
title: Materials Data on K3H(SO4)2 by Materials Project

description: K3H(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both K–H bond lengths are 2.88 Å. There are a spread of K–O bond distances ranging from 2.75–3.14 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.42 Å. H1+ is bonded in a linear geometry to two equivalent K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom.
DOI: 10.17188/1199723
title: Materials Data on Th3Al2 by Materials Project

description: Th3Al2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Al atoms. All Th–Al bond lengths are 3.24 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.18 Å) and four longer (3.22 Å) Th–Al bond lengths. Al is bonded in a 9-coordinate geometry to eight Th and one Al atom. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1199724
title: Materials Data on Na3H(SO4)2 by Materials Project

description: Na3H(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.26–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom.
DOI: 10.17188/1199725
title: Materials Data on Rb3H(SO4)2 by Materials Project

description: Rb3H(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.18 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Rb–H bond lengths are 3.01 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.25 Å. H1+ is bonded in a linear geometry to two equivalent Rb1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom.
DOI: 10.17188/1199726
title: Materials Data on NaB(H4O)2 by Materials Project

description: NaB(H4O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaB(H4O)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 8-coordinate geometry to four H+0.75+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.65 Å. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are eight inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Na1+ and one B3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.75+ site, H+0.75+ 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 water-like geometry to two equivalent Na1+ and two H+0.75+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.75+ atoms.