cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738499
title: Materials Data on Pr3Zn22 by Materials Project

description: Pr3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.47 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with fifteen ZnPr2Zn10 cuboctahedra, edges with four ZnPr3Zn9 cuboctahedra, and faces with twenty ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.91 Å. In the second Zn site, Zn is bonded to three Pr and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.78 Å. In the third Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with nineteen ZnPr2Zn10 cuboctahedra, edges with two equivalent ZnPr3Zn9 cuboctahedra, and faces with twenty ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.69 Å. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with eighteen ZnPr2Zn10 cuboctahedra, edges with eight ZnPr3Zn9 cuboctahedra, and faces with eighteen ZnPr2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pr and nine Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.
DOI: 10.17188/1738500
title: Materials Data on AcSiO3 by Materials Project

description: AcSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent O atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ac–O bond lengths are 2.81 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.99 Å. O is bonded to four equivalent Ac and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OAc4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1738501
title: Materials Data on GaAs 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: 10.17188/1738502
title: Materials Data on CePr3O8 by Materials Project

description: Pr3CeO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the third O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCePr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1738503
title: Materials Data on CoH17S2N5ClO4 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: 10.17188/1738504
title: Materials Data on TmCu2 by Materials Project

description: TmCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Tm–Cu bond distances ranging from 2.89–3.06 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Cu atoms. There are three shorter (2.47 Å) and one longer (2.69 Å) Cu–Cu bond lengths.
DOI: 10.17188/1738505
title: Materials Data on Li5V5O9F 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: 10.17188/1738506
title: Materials Data on Nd3GdAl4O12 by Materials Project

description: GdNd3Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.79 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–3.00 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1738507
title: Materials Data on La3FeCoS7 by Materials Project

description: La3FeCoS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.40 Å. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Fe–S bond lengths. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent La3+ and one Fe3+ atom.
DOI: 10.17188/1738508
title: Materials Data on Ce(Sb3Os)4 by Materials Project

description: CeOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two cerium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.64 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Sb–Sb bond lengths.
DOI: 10.17188/1738509
title: Materials Data on Fe3B7ClO13 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: 10.17188/1738510
title: Materials Data on Pr23Mg4Pt7 by Materials Project

description: Pr23Pt7Mg4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Pr bond distances ranging from 3.50–3.71 Å. In the second Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Pr bond distances ranging from 3.49–3.75 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Pt atoms. Both Pr–Pt bond lengths are 2.97 Å. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.01 Å) and one longer (3.08 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Pt atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Pt bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Pt atoms. There are one shorter (2.96 Å) and two longer (2.97 Å) Pr–Pt bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Pt atoms. Both Pr–Pt bond lengths are 3.74 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Pr–Pt bond lengths are 2.99 Å. In the seventh Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Pt atoms. There are two shorter (2.92 Å) and two longer (3.66 Å) Pr–Pt bond lengths. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Pt atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Pr–Pt bond lengths. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pt atoms. All Pr–Pt bond lengths are 2.97 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1738511
title: Materials Data on NiH18C4S6(N2O)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: 10.17188/1738512
title: Materials Data on EuZnAu2 by Materials Project

description: EuAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.06 Å. Au is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Zn atoms. All Au–Zn bond lengths are 3.06 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1738513
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and twelve Si atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.57 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.75 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.77 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.67–2.73 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1738514
title: Materials Data on Ti4CrC5 by Materials Project

description: Ti4CrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C+3.80- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent CrC6 octahedra, edges with three equivalent CrC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.16 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six C+3.80- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.16 Å) Ti–C bond lengths. Cr3+ is bonded to six equivalent C+3.80- atoms to form CrC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent CrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Cr–C bond lengths are 2.08 Å. There are three inequivalent C+3.80- sites. In the first C+3.80- site, C+3.80- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.80- site, C+3.80- is bonded to six equivalent Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C+3.80- site, C+3.80- is bonded to three equivalent Ti4+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing CTi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738515
title: Materials Data on Cs2InGaI6 by Materials Project

description: Cs2InGaI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.32 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 3.13 Å. I1- is bonded to four equivalent Cs1+, one In1+, and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4InGa octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1738516
title: Materials Data on K2NiP2WO10 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: 10.17188/1738517
title: Materials Data on MgSn3 by Materials Project

description: MgSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Sn atoms to form MgSn12 cuboctahedra that share corners with twelve equivalent MgSn12 cuboctahedra, edges with twenty-four equivalent SnMg4Sn8 cuboctahedra, faces with six equivalent MgSn12 cuboctahedra, and faces with twelve equivalent SnMg4Sn8 cuboctahedra. All Mg–Sn bond lengths are 3.34 Å. Sn is bonded to four equivalent Mg and eight equivalent Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with fourteen equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.34 Å.
DOI: 10.17188/1738518
title: Materials Data on MnHSeO4 by Materials Project

description: MnHSeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to two equivalent H1+ and four O2- atoms to form MnH2O4 octahedra that share corners with two equivalent MnH2O4 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. Both Mn–H bond lengths are 1.78 Å. There are two shorter (1.99 Å) and two longer (2.13 Å) Mn–O bond lengths. H1+ is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnH2O4 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one Se4+ atom.
DOI: 10.17188/1738519
title: Materials Data on Na3FeO4 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: 10.17188/1738520
title: Materials Data on Hf3GeO8 by Materials Project

description: Hf3GeO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.04 Å) and four longer (2.45 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.22 Å) Hf–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Hf4+ and one Ge4+ atom.
DOI: 10.17188/1738521
title: Materials Data on CuNi by Materials Project

description: NiCu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ni is bonded in a 8-coordinate geometry to six equivalent Ni and four equivalent Cu atoms. There are four shorter (2.45 Å) and two longer (2.62 Å) Ni–Ni bond lengths. All Ni–Cu bond lengths are 2.45 Å. Cu is bonded in a 8-coordinate geometry to four equivalent Ni and six equivalent Cu atoms. There are four shorter (2.45 Å) and two longer (2.62 Å) Cu–Cu bond lengths.
DOI: 10.17188/1738522
title: Materials Data on BaFe2Se3 by Materials Project

description: BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.