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DOE OSTI2020

Materials Data on NaHO by Materials Project

NaOH crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaOH sheets oriented in the (0, 1, 0) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are one shorter (2.33 Å) and four longer (2.44 Å) Na–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaHO by Materials Project

NaOH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NaOH sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na4B2O5 by Materials Project

Na4B2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.38–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–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 two equivalent Na1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na3BiO3 by Materials Project

Na3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Bi3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.10 Å. O2- is bonded to five equivalent Na1+ and one Bi3+ atom to form a mixture of corner and edge-sharing ONa5Bi octahedra. The corner-sharing octahedral tilt angles are 18°.

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Materials Data on Na4IrO4 by Materials Project

Na4IrO4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded to five equivalent Na1+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–16°.

36 MATERIALS SCIENCE↗
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Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na2SO3 framework. In the Na2SO3 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S2+ atom to form a mixture of distorted edge and corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na2HgO2 by Materials Project

Na2HgO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are one shorter (2.36 Å) and four longer (2.48 Å) Na–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. O2- is bonded to five equivalent Na1+ and one Hg2+ atom to form a mixture of corner and edge-sharing ONa5Hg octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

36 MATERIALS SCIENCE↗
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Materials Data on Na(CuO)2 by Materials Project

NaCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are two shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Cu+1.50+ atoms to form ONa3Cu3 octahedra that share corners with seven equivalent ONa2Cu3 square pyramids, edges with four equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+1.50+ atoms to form ONa2Cu3 square pyramids that share corners with seven equivalent ONa3Cu3 octahedra, edges with two equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 0–76°.

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Materials Data on NaH5SO4 by Materials Project

Na2H10SO8S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and four Na2H10SO8 ribbons oriented in the (1, 0, 0) direction. In each Na2H10SO8 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Na2IrO4 by Materials Project

Rb2Na2IrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.10 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.94 Å) and one longer (1.95 Å) Ir–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Ir4+ atom.

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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↗
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Materials Data on Na3(CuO2)2 by Materials Project

Na3Cu2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.91 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form distorted ONa4Cu2 trigonal bipyramids that share a cornercorner with one ONa4Cu2 octahedra, corners with two equivalent ONa4Cu2 trigonal bipyramids, edges with three equivalent ONa4Cu2 octahedra, and edges with three equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra.

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Materials Data on K2Na2IrO4 by Materials Project

K2Na2IrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.79 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.93–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na(CuO)2 by Materials Project

NaCu2O2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Cu+1.50+ atoms to form ONa3Cu3 octahedra that share corners with seven equivalent ONa2Cu3 square pyramids, edges with four equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+1.50+ atoms to form distorted ONa2Cu3 square pyramids that share corners with seven equivalent ONa3Cu3 octahedra, edges with two equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 0–80°.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Na2IrO4 by Materials Project

Cs2Na2IrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Cs–O bond lengths. There are two inequivalent Na1+ sites. In the first 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 2.42–2.75 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ir–O bond length. In the second Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, two Na1+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
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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.

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Materials Data on NaH9O5 by Materials Project

(Na(H2O)3)2H2O2(H2O)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of four water molecules; four water molecules; and two Na(H2O)3 ribbons oriented in the (0, 1, 0) direction. In each Na(H2O)3 ribbon, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. There are six inequivalent H1+ sites. In the first 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 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 1.00 Å. 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 O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

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DOE OSTI2020

Materials Data on NaH9O5 by Materials Project

Na2H16O9H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule and one Na2H16O9 sheet oriented in the (0, 0, 1) direction. In the Na2H16O9 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. There are sixteen 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 linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.42 Å) H–O bond length. 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. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.01 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.28 Å) H–O bond length. In the sixteenth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

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