DOI: 10.17188/1284808
title: Materials Data on Ca10La6Mg3Ti13O48 by Materials Project

description: Ca10Mg3La6Ti13O48 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.86 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.90 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.89 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are six 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 2.39–2.85 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.88 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. In the fifth 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 2.37–2.94 Å. In the sixth 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 2.36–2.70 Å. There are thirteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 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 22–31°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 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 23–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.84–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.89–2.26 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, two La3+, and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two La3+, and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two La3+, and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two La3+, and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Mg2+, and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one La3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two La3+, and one Ti4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two La3+, and one Ti4+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Mg2+, one La3+, and one Ti4+ atom. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the forty-fifth O2- site, O2- is