DOI: 10.17188/1287119
title: Materials Data on Ca6La14Mg7Ti13O60 by Materials Project

description: Ca6Mg7La14Ti13O60 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.38–2.94 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 2.38–2.95 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 2.36–2.88 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 2.35–2.89 Å. In the fifth Ca site, Ca is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.82 Å. In the sixth Ca site, Ca is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.00 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 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 22–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. In the fifth 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 22–30°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are fourteen 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 2.37–2.97 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 2.38–2.97 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.88 Å. In the fifth La site, La is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.29–2.85 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.67 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.73 Å. In the ninth 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 2.36–2.72 Å. In the tenth 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 2.41–2.93 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–3.01 Å. In the twelfth 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 2.40–2.93 Å. In the thirteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.68 Å. There are thirteen inequivalent Ti sites. In the first 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 14–31°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 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 22–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the third 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 22–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 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 24–30°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 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 22–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 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 24–29°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the ninth 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 24–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the tenth 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 17–33°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 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 22–26°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the twelfth 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 24–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 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 22–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two La and two Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Ti atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Ti atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two Ca, one Mg, one La, and one Ti atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca, one La, and two Ti atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Ca, one La, and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to two Ca, one Mg, one La, and one Ti atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca, two La, and two Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. 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 4-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Mg, three La, and one Ti atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Ti atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to one Ca, one Mg, two La, and one Ti atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one La, and two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Mg, three La, and one Ti atom. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three La and two Ti atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Mg, three La, and one Ti atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ti atom. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ti atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Mg, three La, and one Ti atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one La, and one Ti atom. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to one Ca, two Mg, and one La atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one La, and one Ti atom. In the thirtieth O site, O is bonded in a distorted tetrahedral geometry to one Ca, two Mg, and one La atom. In the th