DOI: 10.17188/1711209
title: Materials Data on La8ScTi6NbO28 by Materials Project

description: La8ScTi6NbO28 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight 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 2.38–2.83 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.12 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 2.42–2.82 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 2.42–2.80 Å. In the fifth 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 2.41–2.93 Å. In the sixth 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 2.42–2.88 Å. In the seventh 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 2.42–2.67 Å. In the eighth 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 2.38–2.71 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Sc–O bond distances ranging from 2.04–2.17 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 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 15–31°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with six OLa3Nb tetrahedra and an edgeedge with one OLa3Sc tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa3Nb tetrahedra. 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 2-coordinate geometry to two La3+, one Sc3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to three La3+ and one Sc3+ atom to form distorted OLa3Sc tetrahedra that share corners with four OLa3Ti tetrahedra and edges with three OLa3Sc tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded to three La3+ and one Sc3+ atom to form OLa3Sc tetrahedra that share corners with four OLa3Nb tetrahedra and edges with three OLa3Ti tetrahedra. In the twenty-second O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with four OLa3Ti tetrahedra and edges with two OLa3Nb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Sc3+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Sc3+, and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms.