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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaBeO3 by Materials Project

BeTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent TaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.71 Å. Ta4+ is bonded to twelve equivalent O2- atoms to form TaO12 cuboctahedra that share corners with twelve equivalent TaO12 cuboctahedra, faces with six equivalent TaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ta–O bond lengths are 2.42 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Be2O5 by Materials Project

Be2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form distorted BeO5 square pyramids that share corners with five equivalent BeO5 square pyramids and faces with four equivalent TaO12 cuboctahedra. There is one shorter (1.58 Å) and four longer (1.80 Å) Be–O bond length. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ta–O bond lengths are 2.19 Å. In the second Ta3+ site, Ta3+ is bonded to twelve O2- atoms to form TaO12 cuboctahedra that share corners with four equivalent TaO12 cuboctahedra, faces with four equivalent TaO12 cuboctahedra, and faces with eight equivalent BeO5 square pyramids. There are four shorter (2.50 Å) and eight longer (2.61 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Be2+ and four Ta3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗