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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLa2O4 by Materials Project

BaLa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.08 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of La–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OBa2La3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OBa2La3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2O4 by Materials Project

BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.

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 BaLa2O4 by Materials Project

BaLa2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.67–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of La–O bond distances ranging from 2.29–2.62 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to one Ba2+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OBaLa3 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three La3+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+ and three La3+ atoms to form distorted OBaLa3 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OBaLa3 tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗