Materials Data on K4Ba2Na4Ti8Mn(Si8O33)2 by Materials Project

Abstract

K4Na4Ba2Ti8Mn(Si8O33)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.97 Å. There are three 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 octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There is two shorter (1.66 Å) and four longer (2.04 Å) Mn–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. 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 corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Ba, and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Na atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ti, one Mn, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Ti atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Ti, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Si atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K, one Ba, and two equivalent Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Mn atom.