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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaTa2O6 by Materials Project

CaTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.59 Å. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2O6 by Materials Project

CaTa2O6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2O6 by Materials Project

CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗