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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaH4BrO2 by Materials Project

NaH4O2Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Br sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Na–Br bond lengths. 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. Br1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6BrO5 by Materials Project

NaH6O5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH6O5Br sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H+0.67+, and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.67+ atoms. Br5+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal bipyramidal geometry to two equivalent H and six O atoms. Both Na–H bond lengths are 2.41 Å. There are four shorter (2.31 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. There are two inequivalent H sites. In the first 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 second H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.68 Å. In the third O site, O is bonded in a water-like geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.02 Å. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one O, and one Br atom. The O–Br bond length is 2.36 Å. Br is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5H4BrO4 by Materials Project

Na5H4O4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+, four O2-, and two equivalent Br1- atoms to form distorted corner-sharing NaH2Br2O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Na–H bond lengths are 2.57 Å. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.17 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are one shorter (3.05 Å) and one longer (3.13 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. Both Na–Br bond lengths are 3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.40 Å) and one longer (2.70 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. Both Na–Br bond lengths are 3.20 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. There are one shorter (3.23 Å) and one longer (3.35 Å) Na–Br bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Na–Br bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. Br1- is bonded in a 10-coordinate geometry to ten Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent BrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. In the second Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 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. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.06 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one O, and one Br atom. The O–Br bond length is 2.15 Å. Br is bonded to four O atoms to form distorted BrO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°.

36 MATERIALS SCIENCE↗