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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Ta by Materials Project

La3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Ta atoms to form distorted LaLa8Ta4 cuboctahedra that share corners with twelve equivalent LaLa8Ta4 cuboctahedra, edges with eight equivalent TaLa12 cuboctahedra, edges with sixteen LaLa8Ta4 cuboctahedra, faces with four equivalent TaLa12 cuboctahedra, and faces with fourteen LaLa8Ta4 cuboctahedra. All La–La bond lengths are 3.47 Å. All La–Ta bond lengths are 3.47 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Ta atoms to form distorted LaLa8Ta4 cuboctahedra that share corners with four equivalent LaLa8Ta4 cuboctahedra, corners with eight equivalent TaLa12 cuboctahedra, edges with twenty-four LaLa8Ta4 cuboctahedra, faces with six equivalent TaLa12 cuboctahedra, and faces with twelve LaLa8Ta4 cuboctahedra. All La–Ta bond lengths are 3.47 Å. Ta is bonded to twelve La atoms to form TaLa12 cuboctahedra that share corners with four equivalent TaLa12 cuboctahedra, corners with eight equivalent LaLa8Ta4 cuboctahedra, edges with eight equivalent TaLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ta4 cuboctahedra, faces with four equivalent TaLa12 cuboctahedra, and faces with fourteen LaLa8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ta(ClO2)3 by Materials Project

La3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.45–2.70 Å. There are a spread of La–Cl bond distances ranging from 3.05–3.11 Å. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.01 Å. O is bonded to three equivalent La and one Ta atom to form a mixture of distorted corner and edge-sharing OLa3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ta(Cl3O2)2 by Materials Project

La3TaO4Cl6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both La–O bond lengths are 2.40 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.12 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (2.01 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗