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DOE OSTI2020

Materials Data on Cs2BaP2O7 by Materials Project

Cs2BaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.73 Å. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Ba2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba9Y2(SiO4)6 by Materials Project

Ba9Y2Si6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent YO6 octahedra. All Ba–O bond lengths are 2.89 Å. In the second 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 2.81–3.18 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 2.56–3.31 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO6 cuboctahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BaO6 cuboctahedra and corners with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Y3+, and one Si4+ atom.

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Materials Data on Ba4NbFeO8 by Materials Project

Ba4NbFeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–O bond distances ranging from 2.56–2.84 Å. In the second 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 2.60–3.18 Å. In the third 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 2.56–3.07 Å. In the fourth 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 2.77–3.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ba2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom.

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Materials Data on BaP2PdO7 by Materials Project

BaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–58°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Pd2+, and one P5+ atom.

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Materials Data on Ba3UO6 by Materials Project

Ba3UO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, 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, faces with four equivalent BaO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3MoO6 by Materials Project

Ba3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, 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, faces with four equivalent BaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.19 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2SrV2O8 by Materials Project

Ba2SrV2O8 crystallizes in the trigonal R3m 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 2.60–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 cuboctahedra that share corners with six VO4 tetrahedra. There are three shorter (2.76 Å) and three longer (2.78 Å) Ba–O bond lengths. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one Sr2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent Sr2+, and one V5+ atom.

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Materials Data on BaNiIO6 by Materials Project

BaNiO6I is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. All Ba–O bond lengths are 2.71 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ni–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ba, one Ni, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°.

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Materials Data on CsBaO3 by Materials Project

CsBaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent BaO6 octahedra. All Cs–O bond lengths are 3.56 Å. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Ba atoms.

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Materials Data on BaAl2Sb2O7 by Materials Project

BaAl2Sb2O7 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with six equivalent AlO4 tetrahedra. All Ba–O bond lengths are 2.82 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent BaO6 pentagonal pyramids and a cornercorner with one AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

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Materials Data on Ba3Cr2O8 by Materials Project

Ba3Cr2O8 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 2.64–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent CrO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) Cr–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 Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Cr5+ atom.

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Materials Data on Ba3Mn2O8 by Materials Project

Ba3(MnO4)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 2.64–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent MnO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mn5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaCO3 by Materials Project

BaCO3 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.70–2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom.

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Materials Data on BaNb3NO7 by Materials Project

BaNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent NbO6 octahedra and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.81 Å) and one longer (2.86 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ba–O bond distances ranging from 2.68–2.83 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.84–2.51 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.82–2.42 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.20 Å. There are a spread of Nb–O bond distances ranging from 1.81–2.50 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Nb–N bond lengths are 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.84–2.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom.

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Materials Data on Ba3(BO3)2 by Materials Project

Ba3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are two shorter (2.64 Å) and four longer (2.74 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Ba–O bond distances ranging from 2.72–2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.

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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↗
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Materials Data on Ba3Si6(NO6)2 by Materials Project

Ba3Si6O12N2 crystallizes in the trigonal P-3 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 one N3- and nine O2- atoms. The Ba–N bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiNO3 tetrahedra. All Ba–O bond lengths are 2.78 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with four equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Si–N bond length is 1.75 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ta2O9 by Materials Project

Ba4Ta2O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three 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 2.84–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.73 Å) and three longer (2.79 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ba–O bond lengths are 2.67 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent BaO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.91 Å) and three longer (2.17 Å) Ta–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 two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom.

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