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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 Ba6Li2Ti7(Sb3O14)3 by Materials Project

Li2Ba6Ti7(Sb3O14)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.67 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. 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 2.78–3.25 Å. In the second 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 2.82–3.31 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 2.74–3.26 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 2.79–3.23 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 26–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form 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 26–38°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form 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 27–40°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the fourth 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, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 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 26–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ 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 27–48°. There are a spread of Sb–O bond distances ranging from 2.01–2.12 Å. In the second Sb+4.78+ site, Sb+4.78+ 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 38–49°. There are four shorter (2.03 Å) and two longer (2.04 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ 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 38–48°. All Sb–O bond lengths are 2.03 Å. In the fourth Sb+4.78+ site, Sb+4.78+ 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 27–49°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. In the fifth Sb+4.78+ site, Sb+4.78+ 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 26–47°. There are a spread of Sb–O bond distances ranging from 2.02–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, 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 Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 Sb+4.78+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two equivalent Ti+3.86+, and one Sb+4.78+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb+4.78+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O14 by Materials Project

(Sb3O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb3O13 framework. In the Sb3O13 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.94–2.21 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom. In the seventh O site, O is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O14 by Materials Project

(Sb3O11)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, two water molecules, and one Sb3O11 framework. In the Sb3O11 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.93–2.22 Å. In the second Sb site, Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with three equivalent SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.40 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗