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All sourcesNASA NTRSDOE OSTI
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 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 to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Na–O bond lengths. In the fourth 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 2.31–2.38 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.51–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom. In the second O2- site, O2- is bonded to three Na1+ and two equivalent Ba2+ atoms to form distorted corner-sharing OBa2Na3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom.

36 MATERIALS SCIENCE↗