DOI: 10.17188/1744208
title: Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project

description: Ba6Ti2Nb10Si8O51 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.35 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Nb5+ atoms.