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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaO4 by Materials Project

BaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and one O atom to form a mixture of distorted edge and corner-sharing OBa3O trigonal pyramids. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to three equivalent Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaO4 by Materials Project

BaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and one O atom to form a mixture of edge and corner-sharing OBa3O tetrahedra. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom.

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↗
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 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 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 BaYb2O4 by Materials Project

BaYb2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with twelve equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. All Ba–O bond lengths are 2.52 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent BaO4 tetrahedra and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.33 Å. O2- is bonded to one Ba2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBaYb3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2O4 by Materials Project

BaLa2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with twelve equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ba–O bond lengths are 2.62 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent BaO4 tetrahedra and edges with six equivalent LaO6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) La–O bond lengths. O2- is bonded to one Ba2+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OBaLa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaO by Materials Project

BaO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO4 trigonal pyramids. All Ba–O bond lengths are 2.61 Å. O2- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ba2O3 by Materials Project

Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.31 Å. Ba2+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cs1+ and four equivalent Ba2+ atoms to form OCs2Ba4 octahedra that share corners with four equivalent OCs2Ba4 octahedra, corners with eight equivalent OCs2Ba2 trigonal pyramids, and edges with two equivalent OCs2Ba2 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the second O2- site, O2- is bonded to two equivalent Cs1+ and two equivalent Ba2+ atoms to form distorted OCs2Ba2 trigonal pyramids that share corners with four equivalent OCs2Ba4 octahedra, corners with four equivalent OCs2Ba2 trigonal pyramids, and an edgeedge with one OCs2Ba4 octahedra. The corner-sharing octahedra tilt angles range from 47–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ba2O3 by Materials Project

Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.25 Å. Ba2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.55–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Ba2+ atoms to form corner-sharing OCs4Ba2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi2(IO)2 by Materials Project

BaBi2(OI)2 crystallizes in the tetragonal I-4m2 space group. The structure is two-dimensional and consists of two BaBi2(OI)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BaO4 tetrahedra. All Ba–O bond lengths are 2.61 Å. Bi2+ is bonded in a distorted water-like geometry to two equivalent O2- and four equivalent I1- atoms. Both Bi–O bond lengths are 2.46 Å. All Bi–I bond lengths are 3.38 Å. O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Bi2+ atoms. I1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TeO by Materials Project

Ba2TeO crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to five equivalent Te2- and one O2- atom. There are four shorter (3.64 Å) and one longer (3.74 Å) Ba–Te bond lengths. The Ba–O bond length is 2.48 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BaO4 trigonal pyramids. All Ba–O bond lengths are 2.71 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaO by Materials Project

BaO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form corner-sharing BaO4 tetrahedra. All Ba–O bond lengths are 2.61 Å. O2- is bonded to four equivalent Ba2+ atoms to form corner-sharing OBa4 tetrahedra.

36 MATERIALS SCIENCE↗