DOI: 10.17188/1655930
title: Materials Data on Sr25Ti39O103 by Materials Project

description: Sr25Ti39O103 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Sr25Ti39O103 sheet oriented in the (0, 0, 1) direction. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.02 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.25 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.96 Å. In the fifth 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 2.60–3.14 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.85 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. There are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form TiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the second Ti site, Ti is bonded to four O atoms to form TiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.82 Å) and three longer (1.84 Å) Ti–O bond length. In the third Ti site, Ti is bonded to four O atoms to form TiO4 tetrahedra that share corners with two TiO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. In the fourth Ti site, Ti is bonded to four O atoms to form distorted TiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two TiO4 tetrahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one TiO4 tetrahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one TiO4 tetrahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 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 four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 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 four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. 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 six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 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 six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. 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 six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the thirteenth 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 0–12°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the second O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the seventh O site, O is bonded to four Sr and two Ti atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two Ti atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Sr and two Ti atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the fourteenth O site, O is bonded to four Sr and two Ti atoms to form distorted corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Sr and two Ti atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Sr and two Ti atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two Sr and two Ti atoms. In the twenty-third O site, O is bonded to two Sr and two Ti atoms to form distorted corner-sharing OSr2Ti2 trigonal pyramids. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two Ti atoms. In the twenty-fifth O site, O is bonded to two equivalent Sr and two Ti atoms to form distorted corner-sharing OSr2Ti2 trigonal pyramids. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to three Sr and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to three Sr and two Ti atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to three Sr and two Ti atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the thirty-second O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms.