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DOE OSTI2020

Materials Data on BaO by Materials Project

BaO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.81 Å. O2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Ba2YbSbO6 by Materials Project

Yb(BaO3)2Sb is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four ytterbium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.33 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YSbO6 by Materials Project

Ba2YSbO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four yttrium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.34 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ScSbO6 by Materials Project

Sc(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four scandium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.36 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Ag3O2)2 by Materials Project

Ba(Ag3O2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (3.00 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Ag1+ atoms to form a mixture of corner and edge-sharing OBa2Ag3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ag1+ atoms.

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DOE OSTI2020

Materials Data on BaHgO2 by Materials Project

HgBaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. All Ba–O bond lengths are 2.74 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Ba2+ and one Hg2+ atom to form a mixture of corner and edge-sharing OBa3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTiO3 by Materials Project

BaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one titanium molecule and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.32 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPbO3 by Materials Project

BaPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lead molecule and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.34 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdSbO6 by Materials Project

Ba2GdSbO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four gadolinium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.30 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LuSbO6 by Materials Project

Lu(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two antimony molecules, two lutetium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.36 Å) Ba–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. Both O–Ba bond lengths are 2.35 Å.

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DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ba–O bond lengths are 2.73 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CuO)2 by Materials Project

BaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.66 Å) and four longer (2.90 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Cu2 trigonal bipyramids.

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Materials Data on Ba2B2O5 by Materials Project

Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2B2O5 by Materials Project

Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2O5 by Materials Project

Ba2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaO3 by Materials Project

KBaO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one kalium molecule and one BaO3 framework. In the BaO3 framework, Ba is bonded to six O atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.51 Å) Ba–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ba atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ba atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAuO2 by Materials Project

BaAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ba–O bond distances ranging from 2.75–2.80 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Au2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and one Au2+ atom to form a mixture of distorted corner and edge-sharing OBa4Au square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaO by Materials Project

BaO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BaO6 pentagonal pyramids. All Ba–O bond lengths are 2.78 Å. O2- is bonded to six equivalent Ba2+ atoms to form a mixture of corner, edge, and face-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 47°.

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