cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717780
title: Materials Data on Th3Se3O16 by Materials Project

description: Th3Se3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Th–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Th atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom.
DOI: 10.17188/1717781
title: Materials Data on NaNi2O3 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: 10.17188/1717782
title: Materials Data on Cs2RbNdCl6 by Materials Project

description: Cs2RbNdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent NdCl6 octahedra. All Cs–Cl bond lengths are 4.16 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent NdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Nd3+ atom.
DOI: 10.17188/1717784
title: Materials Data on NaNd(SeO5)2 by Materials Project

description: NaNd(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.94 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.86 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Nd, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Nd, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Nd, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Nd atom.
DOI: 10.17188/1717785
title: Materials Data on Cr2Se3 by Materials Project

description: Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.44–2.70 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeCr4 trigonal pyramid, an edgeedge with one SeCr5 square pyramid, and edges with two equivalent SeCr4 trigonal pyramids. In the third Se2- site, Se2- is bonded to four Cr3+ atoms to form distorted SeCr4 trigonal pyramids that share a cornercorner with one SeCr5 square pyramid, edges with two equivalent SeCr5 square pyramids, and an edgeedge with one SeCr4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.
DOI: 10.17188/1717786
title: Materials Data on Cr2Rh2C by Materials Project

description: Cr2Rh2C is H-Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cr2Rh2C sheets oriented in the (0, 0, 1) direction. Cr is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent C atoms. All Cr–Rh bond lengths are 2.60 Å. All Cr–C bond lengths are 1.97 Å. Rh is bonded to three equivalent Cr atoms to form distorted RhCr3 cuboctahedra that share corners with six equivalent RhCr3 cuboctahedra, corners with six equivalent CCr6 octahedra, and a faceface with one CCr6 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with twelve equivalent RhCr3 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with two equivalent RhCr3 cuboctahedra.
DOI: 10.17188/1717787
title: Materials Data on Zr4Os2N by Materials Project

description: Zr4Os2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Os atoms. All Zr–Os bond lengths are 2.72 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Os and two equivalent N atoms. Both Zr–Os bond lengths are 2.89 Å. Both Zr–N bond lengths are 2.33 Å. Os is bonded in a 12-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1717788
title: Materials Data on MgMnN2 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: 10.17188/1717789
title: Materials Data on CoN6(ClO)2 by Materials Project

description: CoCl2N3ON2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrogen molecules, four nitroxyl molecules, and four CoCl2N3O clusters. In each CoCl2N3O cluster, Co2+ is bonded in a distorted trigonal planar geometry to three N+0.67+ atoms. There are a spread of Co–N bond distances ranging from 1.55–1.87 Å. There are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a bent 150 degrees geometry to one Co2+ and one O2- atom. The N–O bond length is 1.20 Å. In the second N+0.67+ site, N+0.67+ is bonded in a trigonal non-coplanar geometry to one Co2+ and two Cl1- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) N–Cl bond length. In the third N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one N+0.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one N+0.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.67+ atom.
DOI: 10.17188/1717790
title: Materials Data on Li2FeCoO4 by Materials Project

description: Li2FeCoO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.04 Å) and two longer (2.36 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.05 Å) and two longer (2.29 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is two shorter (1.95 Å) and four longer (2.04 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Li bond length is 2.29 Å. The O–Fe bond length is 2.02 Å. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Li bond lengths are 2.04 Å. Both O–Co bond lengths are 2.04 Å.
DOI: 10.17188/1717791
title: Materials Data on HfCu3 by Materials Project

description: HfCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Cu atoms to form HfCu12 cuboctahedra that share corners with four equivalent HfCu12 cuboctahedra, corners with eight equivalent CuHf4Cu8 cuboctahedra, edges with eight equivalent HfCu12 cuboctahedra, faces with four equivalent HfCu12 cuboctahedra, and faces with six equivalent CuHf4Cu8 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.83 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.68 Å. In the second Cu site, Cu is bonded to four equivalent Hf and eight equivalent Cu atoms to form CuHf4Cu8 cuboctahedra that share corners with four equivalent CuHf4Cu8 cuboctahedra, corners with eight equivalent HfCu12 cuboctahedra, edges with eight equivalent CuHf4Cu8 cuboctahedra, faces with four equivalent CuHf4Cu8 cuboctahedra, and faces with six equivalent HfCu12 cuboctahedra.
DOI: 10.17188/1717792
title: Materials Data on Li2MnCr3O8 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: 10.17188/1717793
title: Materials Data on LiGd(MoO4)2 by Materials Project

description: LiGd(MoO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.46 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one Mo6+ atom.
DOI: 10.17188/1717794
title: Materials Data on GeP2 by Materials Project

description: GeP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ge4+ is bonded to six equivalent P2- atoms to form GeP6 octahedra that share corners with twelve equivalent GeP6 octahedra and corners with six equivalent PGe3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ge–P bond lengths are 2.54 Å. P2- is bonded to three equivalent Ge4+ and one P2- atom to form PGe3P tetrahedra that share corners with three equivalent GeP6 octahedra and corners with fifteen equivalent PGe3P tetrahedra. The corner-sharing octahedral tilt angles are 75°. The P–P bond length is 2.14 Å.
DOI: 10.17188/1717795
title: Materials Data on Cr3Te4 by Materials Project

description: Cr3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.78 Å) and four longer (2.81 Å) Cr–Te bond lengths. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.72–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.
DOI: 10.17188/1717796
title: Materials Data on ZrFeN2 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: 10.17188/1717797
title: Materials Data on Bi3Te5Pb by Materials Project

description: PbBi3Te5 is Caswellsilverite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, corners with three equivalent TeBi3Te3 octahedra, edges with three equivalent BiTe6 octahedra, edges with three equivalent TeBi3Te3 octahedra, and edges with six equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (3.10 Å) and three longer (3.55 Å) Pb–Te bond lengths. There are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (3.18 Å) and three longer (3.24 Å) Bi–Te bond lengths. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.09 Å) and three longer (3.43 Å) Bi–Te bond lengths. In the third Bi+2.67+ site, Bi+2.67+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the second Te2- site, Te2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Pb2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.59 Å. In the fourth Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi+2.67+ atoms to form a mixture of edge and corner-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth Te2- site, Te2- is bonded to three equivalent Bi+2.67+ and three equivalent Te2- atoms to form distorted TeBi3Te3 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent TeBi6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°.
DOI: 10.17188/1717798
title: Materials Data on K4Al2O by Materials Project

description: K4Al2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K is bonded in a distorted single-bond geometry to three equivalent Al and one O atom. All K–Al bond lengths are 3.27 Å. The K–O bond length is 2.86 Å. Al is bonded to six equivalent K atoms to form distorted AlK6 octahedra that share edges with six equivalent AlK6 octahedra and faces with two equivalent OK4 tetrahedra. O is bonded to four equivalent K atoms to form OK4 tetrahedra that share faces with four equivalent AlK6 octahedra.
DOI: 10.17188/1717799
title: Materials Data on BaLaPrMn3O9 by Materials Project

description: BaPrLaMn3O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.80 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.80 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are three shorter (1.98 Å) and three longer (2.03 Å) Mn–O bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Mn–O bond lengths are 2.00 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are three shorter (1.99 Å) and three longer (2.03 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Pr3+, one La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Pr3+, one La3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms.