Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project
Ba6Ti2Nb10Si8O51 crystallizes in the triclinic P1 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 2.85–3.12 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 2.84–3.15 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 2.85–3.31 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 2.88–3.16 Å. In the fifth 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 2.87–3.34 Å. In the sixth 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 2.88–3.17 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, 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 24–28°. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the second Ti4+ site, 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 23–31°. There are a spread of Ti–O bond distances ranging from 1.73–2.02 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 3–35°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the second 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 3–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. In the third 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 6–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.08 Å. In the fourth 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 5–34°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 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 5–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.83–2.21 Å. In the seventh 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 6–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.08 Å. In the eighth 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 3–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 3–35°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 1.83–2.21 Å. There are eight 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 28°. 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 octahedra tilt angles range from 28–29°. 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 octahedra tilt angles range from 27–31°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. 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 octahedra tilt angles range from 31–35°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fifth 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 octahedra tilt angles range from 27–31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth 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 octahedra tilt angles range from 30–36°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh 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 octahedra tilt angles range from 35–36°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth 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 octahedra tilt angles range from 35–37°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are fifty-one 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 distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ba2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. 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 distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two 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 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+,