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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba6Ti7(Sb3O14)3 by Materials Project

Ba6Ti7(Sb3O14)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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 2.81–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 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 2.81–3.21 Å. There are five inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti+3.86+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti+3.86+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ti4Sb4O21 by Materials Project

Ba3Ti4Sb4O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.80–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.24 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–43°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Ti4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi2Sb2O by Materials Project

BaTi2Sb2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.60 Å. Ti3+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ti–Sb bond lengths are 2.90 Å. Both Ti–O bond lengths are 2.06 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗