DOI: 10.17188/1284802
title: Materials Data on Ca14La6Mg3Ti17O60 by Materials Project

description: Ca14Mg3La6Ti17O60 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.86 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.84 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.84 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.89 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.83 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.87 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the fourteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. There are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the third La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.88 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.36–2.74 Å. There are seventeen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the fifth Ti site, Ti is bonded to six O 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 20–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the sixth Ti site, Ti is bonded to six O 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 20–32°. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighth Ti site, Ti is bonded to six O 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 20–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.19 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the tenth Ti site, Ti is bonded to six O 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 1.94–2.04 Å. In the eleventh Ti site, Ti is bonded to six O 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 1.84–2.04 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the thirteenth Ti site, Ti is bonded to six O 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 1.84–2.03 Å. In the fourteenth Ti site, Ti is bonded to six O 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 21–30°. There are a spread of Ti–O bond distances ranging from 1.82–2.14 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O 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 1.95–2.00 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Ca and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the eighth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to two Ca, one Mg, and one Ti atom. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to two Ca, one Mg, and one Ti atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one Ti atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the thirty-third O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to three Ca and two Ti atoms. In t