DOI: 10.17188/1284340
title: Materials Data on Sr14La6Mg3Ti17O60 by Materials Project

description: Sr14Mg3La6Ti17O60 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Sr sites. In the first 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 2.59–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.00 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.98 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the thirteenth 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 2.45–3.11 Å. In the fourteenth 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 2.58–3.17 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 22–23°. There are five shorter (2.07 Å) and one longer (2.09 Å) Mg–O bond lengths. 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 20–29°. There are a spread of Mg–O bond distances ranging from 2.05–2.11 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 19–31°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.39–2.51 Å. In the second 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 2.48–3.02 Å. In the third La site, La is bonded in a 12-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.46–2.50 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to five O atoms. There are one shorter (2.47 Å) and four longer (2.50 Å) La–O bond lengths. In the fifth La site, La is bonded in a 1-coordinate geometry to five O atoms. There are a spread of La–O bond distances ranging from 2.33–2.52 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 2.32–3.09 Å. There are seventeen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Mg, three La, and one Ti atom. In the second O site, O is bonded in a 3-coordinate geometry to one Mg, one La, and one Ti atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, three La, and one Ti atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one La, and one Ti atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mg, one La, and one Ti atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, two equivalent La, and one Ti atom. In the seventh O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Ti atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to three Sr, one La, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the seventeenth O site, O is bonded in