Materials Data on Sr12Ti4Si16O61 by Materials Project

Abstract

Sr12Ti4Si16O61 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.90 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.90 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fourth Sr site, Sr is bonded to eight O atoms to form distorted SrO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. In the fifth Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. In the sixth Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.42–2.82 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.82 Å. In the ninth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. There are two 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 SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two Ti atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Sr and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Sr and two equivalent Si atoms. In the twenty-first O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-second O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-third O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Sr and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded in a single-bond geometry to one Sr atom.