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DOE OSTI2020

Materials Data on Ba3Sb2O by Materials Project

Ba3Sb2O crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted bent 150 degrees geometry to four Sb2- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.85 Å. Both Ba–O bond lengths are 2.67 Å. In the second Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.71–3.74 Å. The Ba–O bond length is 2.55 Å. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.68–3.81 Å. The Ba–O bond length is 2.55 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to four Ba2+ atoms to form corner-sharing OBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(SbO3)2 by Materials Project

Ba3(SbO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.95 Å. In the third 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 2.60–3.36 Å. In the fourth 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 2.73–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–1.99 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form distorted edge-sharing OBa3Sb tetrahedra. In the seventh O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sb4O by Materials Project

Ba3Sb4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.61–4.04 Å. The Ba–O bond length is 2.49 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to six Sb1- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–4.19 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.66–3.85 Å. The Ba–O bond length is 2.52 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 2.88 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 3.00 Å. In the fourth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. O2- is bonded to four Ba2+ atoms to form edge-sharing OBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sb2O7 by Materials Project

Ba2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight O2- atoms to form BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent BaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–O bond distances ranging from 2.55–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share edges with six BaO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are four shorter (2.64 Å) and four longer (3.00 Å) Ba–O bond lengths. 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 six SbO6 octahedra and edges with six BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.03 Å) and two longer (2.10 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent BaO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with six BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are two shorter (1.93 Å) and four longer (2.10 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sb2O5 by Materials Project

Ba2Sb2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share edges with four equivalent BaO6 octahedra and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share edges with two equivalent BaO6 octahedra and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.79 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sb2O9 by Materials Project

Ba4Sb2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.86 Å) and six longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. In the third 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 SbO6 octahedra. There are six shorter (2.99 Å) and six longer (3.06 Å) Ba–O bond lengths. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one SbO6 octahedra. There are three shorter (1.94 Å) and three longer (2.15 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SbO3)2 by Materials Project

BaSb2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ba–O bond lengths are 2.75 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sb2O by Materials Project

Ba4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are one shorter (3.53 Å) and four longer (3.82 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.68 Å. Both Ba–O bond lengths are 2.67 Å. Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sb2O5 by Materials Project

Ba2Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with four equivalent BaO6 octahedra, edges with two equivalent BaO7 pentagonal bipyramids, and an edgeedge with one SbO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.72–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent SbO4 trigonal pyramids, edges with two equivalent BaO6 octahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.81 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with four equivalent BaO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with two equivalent SbO4 trigonal pyramids, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.95 Å) and two longer (2.12 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SbO2)3 by Materials Project

Ba(SbO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.24 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.51 Å. In the second Sb site, Sb is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.15 Å. In the third Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.20 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ba and one Sb atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Sb atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms.

36 MATERIALS SCIENCE↗