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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3B5SO8 by Materials Project

Na3B5O8S 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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the second Na1+ site, Na1+ is bonded to one S2- and six O2- atoms to form distorted NaSO6 hexagonal pyramids that share corners with two BO4 tetrahedra and edges with two BO4 tetrahedra. The Na–S bond length is 2.80 Å. There are a spread of Na–O bond distances ranging from 2.58–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.77–2.96 Å. There are one shorter (2.48 Å) and one longer (2.61 Å) Na–O bond lengths. There are five 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 1.36–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaSO6 hexagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaSO6 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to one S2- and two O2- atoms. The B–S bond length is 1.83 Å. There is one shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaSO6 hexagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaSO6 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. S2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB(SO4)2 by Materials Project

NaB(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB(S2O7)2 by Materials Project

NaB(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5B(SO4)4 by Materials Project

Na5B(SO4)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five 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 2.28–2.65 Å. In the second 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 2.37–2.95 Å. In the third 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 2.36–2.72 Å. In the fourth 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 2.28–3.03 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.65 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen 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 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ 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 in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one S6+ atom.

36 MATERIALS SCIENCE↗