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DOE OSTI2020

Materials Data on BaNb8O14 by Materials Project

BaNb8O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with six NbO5 square pyramids, faces with three NbO6 octahedra, and faces with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ba–O bond distances ranging from 2.84–3.26 Å. There are nine inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.07–2.18 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.07–2.19 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.25 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and edges with two equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.24 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.22 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four NbO5 square pyramids, edges with four NbO5 square pyramids, and a faceface with one BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the ninth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two Nb+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Nb2O10 by Materials Project

Ba5Nb2O10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.22 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.50–3.24 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb5O8 by Materials Project

BaNb5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.99 Å. There are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the second Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded in a square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Nb5O14 by Materials Project

Ba5Nb5O14 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.90–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.96 Å. There are three inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.07–2.10 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. In the third Nb+3.60+ site, Nb+3.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.07–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb3O12 by Materials Project

Ba4Nb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.09 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.89 Å) and three longer (2.26 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.89 Å) and three longer (2.21 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Nb–O bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Nb7O24 by Materials Project

Ba8Nb7O24 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.09 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 2.68–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.84–3.07 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.01 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.98 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.02 Å) Ba–O bond lengths. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. There are seven inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are three shorter (2.01 Å) and three longer (2.11 Å) Nb–O bond lengths. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with six BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.05 Å) and three longer (2.11 Å) Nb–O bond lengths. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.29 Å) Nb–O bond lengths. In the fifth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.88 Å) and three longer (2.25 Å) Nb–O bond lengths. In the sixth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are three shorter (1.96 Å) and three longer (2.12 Å) Nb–O bond lengths. In the seventh Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–O bond lengths are 2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Nb+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.57+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nb5O15 by Materials Project

Ba3Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb4O11 by Materials Project

BaNb4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.74 Å) Ba–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.02 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb4O14 by Materials Project

BaNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to eight O atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are six shorter (2.76 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Nb2O11 by Materials Project

Ba5Nb2O9(O2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.28 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a 6-coordinate geometry to five Ba and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom. In the fifth O site, O is bonded in a 6-coordinate geometry to five Ba and one Nb atom. In the sixth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb2O9 by Materials Project

Ba4Nb2O9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent NbO6 octahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.71 Å) and six longer (3.03 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.91 Å) and three longer (2.23 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb25O40 by Materials Project

Ba4Nb25O40 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.89–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–2.97 Å. There are thirteen inequivalent Nb+2.88+ sites. In the first Nb+2.88+ site, Nb+2.88+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. In the second Nb+2.88+ site, Nb+2.88+ is bonded in a square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. In the third Nb+2.88+ site, Nb+2.88+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.13 Å. In the fourth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the fifth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the sixth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the seventh Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.18 Å. In the eighth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.98–2.24 Å. In the ninth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.17 Å. In the tenth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the eleventh Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the twelfth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.21 Å. In the thirteenth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms.

36 MATERIALS SCIENCE↗