cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350576
title: Materials Data on Pd2N by Materials Project

description: Pd2N crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one nitrogen molecule and one Pd sheet oriented in the (0, 0, 1) direction. In the Pd sheet, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd atoms to form PdPd6 octahedra that share corners with four equivalent PdPd6 octahedra, a cornercorner with one PdPd5 square pyramid, edges with eight equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pd–Pd bond distances ranging from 2.57–2.66 Å. In the second Pd site, Pd is bonded to five Pd atoms to form PdPd5 square pyramids that share a cornercorner with one PdPd6 octahedra, corners with four equivalent PdPd5 square pyramids, edges with four equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Pd–Pd bond lengths are 2.66 Å.
DOI: 10.17188/1350577
title: Materials Data on BaEu2O4 by Materials Project

description: Eu2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Eu–O bond distances ranging from 2.33–2.44 Å. In the second Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.34 Å) and four longer (2.42 Å) Eu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Eu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Eu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Eu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Eu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Eu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Eu3 trigonal bipyramids.
DOI: 10.17188/1350580
title: Materials Data on EuBN2 by Materials Project

description: EuBN2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing EuN7 pentagonal bipyramids. There are a spread of Eu–N bond distances ranging from 2.49–2.67 Å. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Eu3+ and two equivalent B3+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five equivalent Eu3+ and one B3+ atom.
DOI: 10.17188/1350582
title: Materials Data on BaNaB5O9 by Materials Project

description: NaBaB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.96 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one B3+ atom.
DOI: 10.17188/1350583
title: Materials Data on Th2HN3 by Materials Project

description: Th2N2(NH) crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.41–2.73 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent H1+ atoms. There are one shorter (2.31 Å) and three longer (2.37 Å) Th–N bond lengths. All Th–H bond lengths are 2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Th4+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to three equivalent Th4+ and one N3- atom.
DOI: 10.17188/1350584
title: Materials Data on CeZr7O16 by Materials Project

description: CeZr7O16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.43 Å) Ce–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.57 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.13 Å) and four longer (2.37 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1350585
title: Materials Data on SmSe2 by Materials Project

description: SmSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.12 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.92 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids.
DOI: 10.17188/1350586
title: Materials Data on TaN2 by Materials Project

description: TaN2 is Ilmenite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form distorted edge-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.16 Å. N+2.50- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one N+2.50- atom. The N–N bond length is 1.41 Å.
DOI: 10.17188/1350587
title: Materials Data on SrZnPb by Materials Project

description: SrZnPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to six equivalent Zn and six equivalent Pb atoms to form a mixture of edge and face-sharing SrZn6Pb6 cuboctahedra. All Sr–Zn bond lengths are 3.58 Å. All Sr–Pb bond lengths are 3.58 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Pb atoms. All Zn–Pb bond lengths are 2.77 Å. Pb is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms.
DOI: 10.17188/1350588
title: Materials Data on La3Si6N11 by Materials Project

description: La3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.52–2.89 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. All La–N bond lengths are 2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one La3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two La3+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing NLa2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three La3+ and two Si4+ atoms.
DOI: 10.17188/1350640
title: Materials Data on PdN2 by Materials Project

description: PdN2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdN2 ribbons oriented in the (0, 1, 0) direction. Pd2+ is bonded in a linear geometry to two equivalent N1- atoms. Both Pd–N bond lengths are 1.94 Å. N1- is bonded in a linear geometry to one Pd2+ and one N1- atom. The N–N bond length is 1.14 Å.
DOI: 10.17188/1350641
title: Materials Data on B2S2O9 by Materials Project

description: B2S2O9 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one B2S2O9 sheet oriented in the (0, 0, 1) direction. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.53 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.41–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.
DOI: 10.17188/1350642
title: Materials Data on BeGeN2 by Materials Project

description: BeGeN2 is Lavarevi\'{c}ite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent GeN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.77–1.80 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with four equivalent GeN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.86–1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Ge4+ atoms to form corner-sharing NBe2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Ge4+ atoms to form corner-sharing NBe2Ge2 tetrahedra.
DOI: 10.17188/1350643
title: Materials Data on CaMg3SiN4 by Materials Project

description: CaMg3SiN4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.56–2.89 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four equivalent SiN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.18 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.09–2.66 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 1.99–2.21 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with four equivalent MgN4 trigonal pyramids, and an edgeedge with one MgN4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Ca2+, three Mg2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Mg2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to one Ca2+, four Mg2+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Mg2+, and one Si4+ atom.
DOI: 10.17188/1350644
title: Materials Data on Cs2MgSi5O12 by Materials Project

description: Cs2MgSi5O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.79 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Mg–O bond length. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms.
DOI: 10.17188/1350645
title: Materials Data on BaNaEu(SiO3)3 by Materials Project

description: NaBaEu(SiO3)3 is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Eu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Eu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Eu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Eu3+, and one Si4+ atom.
DOI: 10.17188/1350647
title: Materials Data on Ca4P2O9 (SG:4) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1350648
title: Materials Data on BaAl4O7 by Materials Project

description: BaAl4O7 crystallizes in the orthorhombic Pmc2_1 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 six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.03 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 2.87–3.05 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.