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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Na2O3 by Materials Project

Na2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ba2+ atoms to form corner-sharing OBa2Na4 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa6O4 by Materials Project

Na6BaO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.69 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent BaO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.39 Å) Na–O bond lengths. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with sixteen NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. All Ba–O bond lengths are 2.56 Å. O2- is bonded to six Na1+ and one Ba2+ atom to form a mixture of distorted corner and edge-sharing OBaNa6 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2O2 by Materials Project

Na2BaO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Na–O bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO5 trigonal bipyramids, and edges with three equivalent BaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.45 Å. Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO5 trigonal bipyramids, edges with three equivalent NaO4 tetrahedra, and edges with two equivalent BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.72–2.75 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa3Na3 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Na4 octahedra. The corner-sharing octahedra tilt angles range from 26–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa4O3 by Materials Project

Na4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.42 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.38 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three equivalent BaO4 tetrahedra, and an edgeedge with one BaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. In the fourth 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 2.25–2.44 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ba2+ atom to form OBaNa5 octahedra that share corners with five OBaNa5 octahedra, corners with three equivalent OBa2Na3 trigonal bipyramids, edges with two equivalent OBaNa5 octahedra, and an edgeedge with one OBa2Na3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. In the second O2- site, O2- is bonded to five Na1+ and one Ba2+ atom to form OBaNa5 octahedra that share corners with five OBaNa5 octahedra, corners with four equivalent OBa2Na3 trigonal bipyramids, edges with two equivalent OBaNa5 octahedra, and an edgeedge with one OBa2Na3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–61°. In the third O2- site, O2- is bonded to three Na1+ and two equivalent Ba2+ atoms to form distorted OBa2Na3 trigonal bipyramids that share corners with seven OBaNa5 octahedra, corners with two equivalent OBa2Na3 trigonal bipyramids, and edges with two OBaNa5 octahedra. The corner-sharing octahedra tilt angles range from 34–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa6O4 by Materials Project

Na6BaO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with five equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, and edges with five equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.71 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with three equivalent BaO4 tetrahedra, corners with twelve NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.54 Å) Ba–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Ba2+ atom to form distorted OBaNa6 pentagonal bipyramids that share corners with two equivalent OBaNa6 pentagonal bipyramids, a cornercorner with one OBa4 tetrahedra, and edges with six equivalent OBaNa6 pentagonal bipyramids. In the second O2- site, O2- is bonded to four equivalent Ba2+ atoms to form corner-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NaO by Materials Project

NaBa2O is I4/mcm-derived structured and crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. There are a spread of Na–Ba bond distances ranging from 4.28–4.35 Å. Ba is bonded in an L-shaped geometry to four equivalent Na and two equivalent O atoms. Both Ba–O bond lengths are 2.53 Å. O is bonded to four equivalent Ba atoms to form edge-sharing OBa4 tetrahedra.

36 MATERIALS SCIENCE↗