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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaV6O11 by Materials Project

BaV6O11 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six VO6 octahedra. There are six shorter (2.86 Å) and six longer (2.97 Å) Ba–O bond lengths. There are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of V–O bond distances ranging from 1.90–2.26 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.02 Å) and three longer (2.08 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.02 Å) and three longer (2.08 Å) V–O bond lengths. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VO4 by Materials Project

Ba2VO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.72–3.01 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 2.62–3.05 Å. V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.81–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one V4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3V2O8 by Materials Project

Ba3(VO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.63–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2V2O7 by Materials Project

Ba2V2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.05 Å. In the second 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 2.72–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.42 Å. In the fourth 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 2.67–3.07 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2V3O9 by Materials Project

Ba2V3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.70–3.11 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 2.71–2.89 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV13O18 by Materials Project

BaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twenty-four VO6 octahedra and faces with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are six shorter (3.14 Å) and six longer (3.24 Å) Ba–O bond lengths. There are three inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the second V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of V–O bond distances ranging from 2.07–2.24 Å. In the third V+2.62+ site, V+2.62+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent VO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All V–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV6O11 by Materials Project

BaV6O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.00 Å. There are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of V–O bond distances ranging from 1.88–2.25 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.01 Å) and two longer (2.12 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV13O18 by Materials Project

BaV13O18 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 twenty-four VO6 octahedra and faces with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ba–O bond distances ranging from 3.01–3.22 Å. There are seven inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 2.05–2.15 Å. In the second V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of V–O bond distances ranging from 2.10–2.21 Å. In the third V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of V–O bond distances ranging from 2.01–2.17 Å. In the fourth V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 2.05–2.19 Å. In the fifth V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. In the sixth V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 2.01–2.17 Å. In the seventh V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with six VO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.17 Å) and two longer (2.20 Å) V–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the second O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the third O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10V10O29 by Materials Project

Ba10V10O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.88–3.08 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–O bond distances ranging from 2.83–3.15 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.13 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. There are twenty inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the third V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. In the sixth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the seventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the eighth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.24 Å. In the ninth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the tenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the eleventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. In the twelfth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the thirteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the fourteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the fifteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the sixteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the seventeenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV4O7 by Materials Project

BaV4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.97 Å) and six longer (3.30 Å) Ba–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is three shorter (1.88 Å) and one longer (2.03 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four V3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaVO3 by Materials Project

BaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ba–O bond lengths are 2.82 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5V5O14 by Materials Project

Ba5V5O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.70–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 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 2.85–3.36 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the second V+3.60+ site, V+3.60+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form face-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+3.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms.

36 MATERIALS SCIENCE↗