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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaLa2SbO6 by Materials Project

CaLa2SbO6 is Ilmenite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Ca–O bond lengths are 2.35 Å. La+2.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.71 Å) La–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Sb–O bond lengths are 2.16 Å. O2- is bonded to one Ca2+, two equivalent La+2.50+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCaLa2Sb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La2Sb3O14 by Materials Project

Ca3La2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms. In the second O site, O is bonded to two Ca, one La, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2LaSb tetrahedra. In the third O site, O is bonded to two Ca and two equivalent La atoms to form OCa2La2 tetrahedra that share corners with ten OCa2LaSb tetrahedra and edges with three OCaLa2Sb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent La, and one Sb atom to form distorted OCaLa2Sb tetrahedra that share corners with ten OCaLa2Sb tetrahedra and edges with three OCa2LaSb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2La5Sb5O14 by Materials Project

Ca2La5Sb5O14 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ca2La5Sb5O14 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.22 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.33 Å) Ca–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.36 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are two inequivalent Sb+1.80+ sites. In the first Sb+1.80+ site, Sb+1.80+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.28 Å) and two longer (2.34 Å) Sb–O bond lengths. In the second Sb+1.80+ site, Sb+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three La3+ atoms to form distorted OCaLa3 tetrahedra that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, an edgeedge with one OCaLa2Sb tetrahedra, and an edgeedge with one OCaLaSb2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Sb+1.80+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one La3+, and two equivalent Sb+1.80+ atoms to form distorted OCaLaSb2 trigonal pyramids that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, and an edgeedge with one OCaLa3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Sb+1.80+ atom to form distorted OCaLa2Sb tetrahedra that share corners with two equivalent OCaLa2Sb tetrahedra and an edgeedge with one OCaLa3 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two La3+ and one Sb+1.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2LaSbO6 by Materials Project

Ca2LaSbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of La–O bond distances ranging from 2.37–2.41 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ca2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one La3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗