cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676092
title: Materials Data on FeCu2SnSe4 by Materials Project

description: Cu2FeSnSe4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six equivalent FeSe4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.41 Å) Fe–Se bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine CuSe4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.41 Å) Cu–Se bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.50 Å) Cu–Se bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (2.78 Å) and one longer (3.37 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cu+1.50+ atoms to form corner-sharing SeCu4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Sn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe3+ and one Sn2+ atom. In the fourth Se2- site, Se2- is bonded to one Fe3+ and three equivalent Cu+1.50+ atoms to form corner-sharing SeFeCu3 tetrahedra.
DOI: 10.17188/1676093
title: Materials Data on CaPrAl3O7 by Materials Project

description: CaPrAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.97 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.85 Å. There are three 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 1.75–1.78 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 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Pr3+, and one Al3+ atom to form distorted OCaPr2Al tetrahedra that share corners with six OCa2PrAl tetrahedra and edges with two OPr2Al2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Pr3+, and one Al3+ atom to form distorted OCa2PrAl tetrahedra that share corners with six OCaPr2Al tetrahedra and edges with two OCa2Al2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaPr2Al tetrahedra and edges with two equivalent OCa2PrAl tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OPr2Al2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Pr3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Pr3+, and two Al3+ atoms.
DOI: 10.17188/1676094
title: Materials Data on Ba6Ho2Al2Rh2O15 by Materials Project

description: Ba6Ho2Rh2Al2O15 crystallizes in the orthorhombic Amm2 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 2.68–3.06 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 2.79–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.10 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent RhO5 square pyramids and corners with three equivalent AlO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.18–2.34 Å. Rh3+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with three equivalent HoO6 octahedra and an edgeedge with one RhO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Rh–O bond distances ranging from 2.03–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent HoO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Rh3+ atoms to form distorted OBa4Rh2 octahedra that share corners with ten OBa4Rh2 octahedra, edges with four equivalent OBa4HoRh octahedra, and faces with four OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ho3+, and one Rh3+ atom. In the sixth O2- site, O2- is bonded to four Ba2+, one Ho3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4HoRh octahedra. The corner-sharing octahedra tilt angles range from 3–73°.
DOI: 10.17188/1676095
title: Materials Data on Li3Al2CoO6 by Materials Project

description: Li3CoAl2O6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.15 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.00 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1676096
title: Materials Data on NaFeBr4 by Materials Project

description: NaFeBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent FeBr4 tetrahedra, and edges with two equivalent FeBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.01–3.22 Å. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Fe–Br bond distances ranging from 2.34–2.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Fe3+ atom.
DOI: 10.17188/1676097
title: Materials Data on Rb3SbF12 by Materials Project

description: Rb3SbF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a cuboctahedral geometry to twelve F atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.11 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to eight F atoms. There are a spread of Rb–F bond distances ranging from 2.70–3.25 Å. Sb is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (1.97 Å) and four longer (2.17 Å) Sb–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Rb and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Rb and one Sb atom. In the third F site, F is bonded to four Rb atoms to form a mixture of corner, edge, and face-sharing FRb4 trigonal pyramids.
DOI: 10.17188/1676098
title: Materials Data on ThPbI6 by Materials Project

description: ThPbI6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ThPbI6 sheets oriented in the (0, 1, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.17–3.27 Å. Pb2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pb–I bond distances ranging from 3.16–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1676099
title: Materials Data on ZrNiGe by Materials Project

description: ZrNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of Zr–Ni bond distances ranging from 2.88–3.12 Å. There are two shorter (2.77 Å) and three longer (2.80 Å) Zr–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to six equivalent Zr, two equivalent Ni, and four equivalent Ge atoms. Both Ni–Ni bond lengths are 2.83 Å. There are a spread of Ni–Ge bond distances ranging from 2.43–2.55 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ni atoms.
DOI: 10.17188/1676100
title: Materials Data on NpB3O8 by Materials Project

description: NpB3O8 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Np7+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.83–2.71 Å. There are three inequivalent B3+ sites. In the first 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 1.36–1.41 Å. 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 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np7+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Np7+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np7+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np7+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Np7+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1676102
title: Materials Data on LaYMg6 by Materials Project

description: Mg6LaY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent La, and two equivalent Y atoms. There are two shorter (3.24 Å) and two longer (3.31 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.28 Å. There are one shorter (3.27 Å) and one longer (3.30 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.39 Å. Both Mg–La bond lengths are 3.34 Å. Both Mg–Y bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form MgLa2Y2Mg8 cuboctahedra that share corners with twelve MgLa2Y2Mg8 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.55 Å. Both Mg–Y bond lengths are 3.51 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form MgLa2Y2Mg8 cuboctahedra that share corners with twelve MgLa2Y2Mg8 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.57 Å. Both Mg–Y bond lengths are 3.59 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with eight MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with four equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent LaMg12 cuboctahedra, edges with eight MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with four equivalent LaMg12 cuboctahedra.
DOI: 10.17188/1676103
title: Materials Data on KIn(TeO3)2 by Materials Project

description: KIn(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.86 Å. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one In3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one In3+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OK2InTe tetrahedra.
DOI: 10.17188/1676104
title: Materials Data on CaLa3Mn4O12 by Materials Project

description: CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.00 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1676105
title: Materials Data on Fe2Pd by Materials Project

description: Fe2Pd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Pd atoms to form distorted FeFe9Pd3 cuboctahedra that share corners with three equivalent PdFe6Pd6 cuboctahedra, corners with nine equivalent FeFe9Pd3 cuboctahedra, edges with nine equivalent PdFe6Pd6 cuboctahedra, edges with fifteen equivalent FeFe9Pd3 cuboctahedra, faces with six equivalent PdFe6Pd6 cuboctahedra, and faces with twelve equivalent FeFe9Pd3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.77 Å) Fe–Fe bond lengths. All Fe–Pd bond lengths are 2.67 Å. Pd is bonded to six equivalent Fe and six equivalent Pd atoms to form distorted PdFe6Pd6 cuboctahedra that share corners with six equivalent FeFe9Pd3 cuboctahedra, corners with six equivalent PdFe6Pd6 cuboctahedra, edges with six equivalent PdFe6Pd6 cuboctahedra, edges with eighteen equivalent FeFe9Pd3 cuboctahedra, faces with six equivalent PdFe6Pd6 cuboctahedra, and faces with twelve equivalent FeFe9Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.
DOI: 10.17188/1676106
title: Materials Data on Ba3Dy(BO3)3 by Materials Project

description: Ba3Dy(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.98 Å) Ba–O bond lengths. 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 2.69–2.97 Å. In the third 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 2.76–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.12 Å) Ba–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six O2- atoms. All Dy–O bond lengths are 2.26 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.28 Å) Dy–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Dy3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Dy3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Dy3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Dy3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.