DOI: 10.17188/1284600
title: Materials Data on Sr6La14Mg7Ti13O60 by Materials Project

description: Sr6Mg7La14Ti13O60 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.26 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.28 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.21 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.30 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.21 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 corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 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 15–26°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 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 20–31°. There are a spread of Mg–O bond distances ranging from 2.03–2.11 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 21–31°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the fifth 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 17–31°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 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 21–31°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 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 20–30°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. There are fourteen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the second La site, La is bonded in a 1-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.28–2.68 Å. In the third La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.41–2.61 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.19 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.41–2.61 Å. In the ninth La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. In the tenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.31 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.37–3.26 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.37–2.67 Å. In the thirteenth La site, La is bonded in a 1-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.28–2.68 Å. In the fourteenth La site, La is bonded in a 1-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 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 MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the second 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 12–26°. There are a spread of Ti–O bond distances ranging from 1.84–2.07 Å. In the third 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 13–26°. There are a spread of Ti–O bond distances ranging from 1.84–2.07 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 17–28°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 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 14–24°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the seventh 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 21–28°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 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 15–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 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 20–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eleventh 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 20–28°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the twelfth 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 21–28°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the thirteenth 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 17–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, two equivalent La, and two Ti atoms. In the second O site, O is bonded in a 3-coordinate geometry to four La and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two La and two Ti atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two Ti atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two La and two Ti atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two Sr, two La, and two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Sr and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the ninth O site, O is bonded in a 6-coordinate geometry to three Sr, one Mg, one La, and one Ti atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Mg, two La, and one Ti atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Sr, two La, and two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Mg, two La, and one Ti atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Mg, two La, and one Ti atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, one La, and one Ti atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two La, and two Ti atoms. In the seventeenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Mg, one La, and one Ti atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Mg, two La, and one Ti atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Mg, two La, and one Ti atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Sr and two Ti atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Mg, two La, and one Ti atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Sr, two La, and two Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, one La, and one Ti atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, one Mg, two equivalent La, and one Ti atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Mg, four La, and one Ti atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Mg and two La atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Mg, two La, and one Ti atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Mg and two La atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to