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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four 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 2.44–2.82 Å. In the second 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 2.42–2.98 Å. In the third 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 2.39–2.79 Å. In the fourth 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 2.38–2.52 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of Ti–O bond distances ranging from 1.79–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with five OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.27 Å) and six longer (2.62 Å) La–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.39–2.53 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 2.44–2.87 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.04 Å. In the fourth 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 2.42–2.95 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–42°. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with five OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with five OLa2Ti2 tetrahedra and edges with four OLa3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2O7 by Materials Project

La2Ti2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two 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 2.42–2.95 Å. In the second 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 2.41–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.80–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗