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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2ReO5 by Materials Project

La2ReO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Re tetrahedra and edges with six OLa4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent La3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OLa3Re tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ReO8 by Materials Project

La3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.69 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.68 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(ReO5)2 by Materials Project

La3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 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 2.45–2.58 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+5.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+5.50+ atoms. In the fourth O2- site, O2- is bonded to three La3+ and one Re+5.50+ atom to form a mixture of corner and edge-sharing OLa3Re tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Re6O19 by Materials Project

La4Re6O19 crystallizes in the cubic I23 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 2.48–2.58 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Re–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Re+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ReO8 by Materials Project

La3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.69 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.85–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Re2O9 by Materials Project

La3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the third 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 2.44–2.75 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.96 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Re+4.50+ atom to form distorted corner-sharing OLa3Re tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Re+4.50+ atom to form distorted corner-sharing OLa3Re tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+4.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom.

36 MATERIALS SCIENCE↗