cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688280
title: Materials Data on Rb2MnH12(SeO7)2 by Materials Project

description: Rb2MnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.19 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.37 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.25 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Rb1+, two H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms.
DOI: 10.17188/1688281
title: Materials Data on InSe2N by Materials Project

description: (InSe2)2N2 is Silicon Disuphide-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is one-dimensional and consists of four ammonia molecules and two InSe2 ribbons oriented in the (0, 0, 1) direction. In each InSe2 ribbon, In3+ is bonded to four equivalent Se2- atoms to form distorted edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1688282
title: Materials Data on GdCrB4 by Materials Project

description: GdCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.62–2.75 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.32 Å. There are a spread of Cr–B bond distances ranging from 2.26–2.33 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.81 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Cr3+, and three B+1.50- atoms.
DOI: 10.17188/1688283
title: Materials Data on Tb2ZnCu by Materials Project

description: Tb2CuZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Tb–Cu bond lengths are 3.05 Å. All Tb–Zn bond lengths are 3.08 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1688284
title: Materials Data on MnC5O8 by Materials Project

description: MnCO4(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and eight MnCO4 clusters. In each MnCO4 cluster, Mn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.58–1.83 Å. C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1688285
title: Materials Data on Mn6OF11 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: 10.17188/1688286
title: Materials Data on K2InSbCl6 by Materials Project

description: K2InSbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All K–Cl bond lengths are 3.97 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.94 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.67 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one In1+, and one Sb3+ atom.
DOI: 10.17188/1688287
title: Materials Data on LuMn3 by Materials Project

description: LuMn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Mn atoms to form LuMn12 cuboctahedra that share corners with twelve equivalent LuMn12 cuboctahedra, edges with twenty-four equivalent MnLu4Mn8 cuboctahedra, faces with six equivalent LuMn12 cuboctahedra, and faces with twelve equivalent MnLu4Mn8 cuboctahedra. All Lu–Mn bond lengths are 2.86 Å. Mn is bonded to four equivalent Lu and eight equivalent Mn atoms to form MnLu4Mn8 cuboctahedra that share corners with twelve equivalent MnLu4Mn8 cuboctahedra, edges with eight equivalent LuMn12 cuboctahedra, edges with sixteen equivalent MnLu4Mn8 cuboctahedra, faces with four equivalent LuMn12 cuboctahedra, and faces with fourteen equivalent MnLu4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.86 Å.
DOI: 10.17188/1688288
title: Materials Data on Sr3Ca(FeO3)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: 10.17188/1688289
title: Materials Data on LiCo(CO3)2 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: 10.17188/1688290
title: Materials Data on KCa4Si8H16O28F 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: 10.17188/1688291
title: Materials Data on RbMnN 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: 10.17188/1688292
title: Materials Data on CeZn2AsO2 by Materials Project

description: CeZn2AsO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one CeZn2AsO2 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ce–O bond lengths are 2.00 Å. Zn2+ is bonded in a distorted linear geometry to one As3- and one O2- atom. The Zn–As bond length is 2.52 Å. The Zn–O bond length is 1.88 Å. As3- is bonded in a linear geometry to two equivalent Zn2+ atoms. O2- is bonded in a linear geometry to one Ce3+ and one Zn2+ atom.
DOI: 10.17188/1688293
title: Materials Data on AgBiPbS3 by Materials Project

description: AgPbBiS3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ag–S bond distances ranging from 2.83–2.91 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–S bond distances ranging from 2.90–3.00 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Bi–S bond distances ranging from 2.81–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1688294
title: Materials Data on EuAu3 by Materials Project

description: EuAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu3+ is bonded to twelve Au1- atoms to form distorted EuAu12 cuboctahedra that share corners with four equivalent EuAu12 cuboctahedra, corners with eight equivalent AuEu4Au8 cuboctahedra, corners with sixteen equivalent AuEu4Au4 tetrahedra, edges with eight equivalent EuAu12 cuboctahedra, edges with eight equivalent AuEu4Au4 tetrahedra, faces with four equivalent EuAu12 cuboctahedra, and faces with six equivalent AuEu4Au8 cuboctahedra. There are eight shorter (3.07 Å) and four longer (3.39 Å) Eu–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Eu3+ and four equivalent Au1- atoms to form distorted AuEu4Au4 tetrahedra that share corners with eight equivalent EuAu12 cuboctahedra, corners with eight equivalent AuEu4Au8 cuboctahedra, corners with eight equivalent AuEu4Au4 tetrahedra, edges with four equivalent EuAu12 cuboctahedra, edges with four equivalent AuEu4Au8 cuboctahedra, edges with twelve equivalent AuEu4Au4 tetrahedra, and faces with six equivalent AuEu4Au4 tetrahedra. All Au–Au bond lengths are 3.07 Å. In the second Au1- site, Au1- is bonded to four equivalent Eu3+ and eight equivalent Au1- atoms to form distorted AuEu4Au8 cuboctahedra that share corners with four equivalent AuEu4Au8 cuboctahedra, corners with eight equivalent EuAu12 cuboctahedra, corners with sixteen equivalent AuEu4Au4 tetrahedra, edges with eight equivalent AuEu4Au8 cuboctahedra, edges with eight equivalent AuEu4Au4 tetrahedra, faces with four equivalent AuEu4Au8 cuboctahedra, and faces with six equivalent EuAu12 cuboctahedra.
DOI: 10.17188/1688295
title: Materials Data on Li4Cr5Co3O16 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: 10.17188/1688296
title: Materials Data on KV2SeO7 by Materials Project

description: KV2SeO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.23 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.78 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one V+4.50+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V+4.50+, and one Se4+ atom.
DOI: 10.17188/1688297
title: Materials Data on CsP2H5O8 by Materials Project

description: CsH5(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.29 Å. There are a spread of Cs–O bond distances ranging from 3.26–3.60 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1688298
title: Materials Data on U2CoSi3 by Materials Project

description: U2CoSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.04 Å. In the second U5+ site, U5+ is bonded to eight Si4- atoms to form a mixture of distorted corner, edge, and face-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.89–3.00 Å. Co2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Co–Si bond lengths are 2.29 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.34 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, two equivalent Co2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, one Co2+, and two equivalent Si4- atoms.
DOI: 10.17188/1688299
title: Materials Data on Li2VP2O7 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: 10.17188/1688300
title: Materials Data on Li3CrFe3O8 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: 10.17188/1688303
title: Materials Data on H4C(N2O)4 by Materials Project

description: CN5H4N3O4 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two 2,5-dihydro-1h-tetrazol-5-amine molecules and two dinitramide molecules.
DOI: 10.17188/1688304
title: Materials Data on ZnH6(SO4)4 by Materials Project

description: ZnH6(SO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S6+ atom.
DOI: 10.17188/1688305
title: Materials Data on Na2YCuBr6 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: 10.17188/1688306
title: Materials Data on Ba3Nb by Materials Project

description: Ba3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing BaBa4Nb4 tetrahedra. All Ba–Ba bond lengths are 3.86 Å. All Ba–Nb bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ba and six equivalent Nb atoms. All Ba–Nb bond lengths are 4.46 Å. Nb is bonded in a body-centered cubic geometry to fourteen Ba atoms.