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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaZrO3 by Materials Project

BaZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.01 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6ZrO8 by Materials Project

Ba6ZrO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are two shorter (2.73 Å) and four longer (2.78 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Zr–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and one Zr4+ atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent OBa4Zr square pyramids, edges with four equivalent OBa6 octahedra, and edges with four equivalent OBa4Zr square pyramids. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve equivalent OBa4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Zr2O7 by Materials Project

Ba3Zr2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five equivalent ZrO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.12–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OBa5Zr octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZrO4 by Materials Project

Ba2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.01 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZrO3 by Materials Project

BaZrO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.15 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗