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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(SbO3)3 by Materials Project

La(SbO3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSb5O12 by Materials Project

LaSb5O12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with six equivalent SbO6 octahedra. There are six shorter (2.70 Å) and six longer (2.74 Å) La–O bond lengths. There are two inequivalent Sb+4.20+ sites. In the first Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Sb–O bond lengths are 2.01 Å. In the second Sb+4.20+ site, Sb+4.20+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Sb+4.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9(SbO)5 by Materials Project

La9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La+2.78+ sites. In the first La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.34 Å) and one longer (3.39 Å) La–Sb bond lengths. The La–O bond length is 2.41 Å. In the second La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.30–3.37 Å. The La–O bond length is 2.39 Å. In the third La+2.78+ site, La+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La+2.78+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one OLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La+2.78+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five La+2.78+ atoms to form distorted OLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La+2.78+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one OLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SbO6 by Materials Project

La2SbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–3.12 Å. Sb is bonded in an octahedral geometry to six O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent La and one Sb atom. In the second O site, O is bonded in a 3-coordinate geometry to three equivalent La and one Sb atom. In the third O site, O is bonded to three equivalent La and one Sb atom to form a mixture of distorted edge and corner-sharing OLa3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SbO7 by Materials Project

La3SbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of La–O bond distances ranging from 2.36–2.74 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sb5O12 by Materials Project

La3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.77 Å) La–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.27 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SbO7 by Materials Project

La3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.81 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sb5+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SbO2 by Materials Project

La2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.64 Å) and two longer (3.71 Å) La–Sb bond lengths. There are one shorter (2.37 Å) and three longer (2.38 Å) La–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSbO4 by Materials Project

LaSbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with four equivalent LaO6 octahedra, corners with six equivalent SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗