cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698755
title: Materials Data on Cu5(AsO5)2 by Materials Project

description: Cu5(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.53 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with four CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one As5+ atom.
DOI: 10.17188/1698756
title: Materials Data on Sr2YbCu2(BiO4)2 by Materials Project

description: Sr2YbCu2(BiO4)2 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Sr2YbCu2(BiO4)2 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Yb–O bond lengths. Cu+1.50+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.77 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1698758
title: Materials Data on CaZn2(BrO)6 by Materials Project

description: CaZn(O3Br)2Zn(Br)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, four CaZn(O3Br)2 clusters, and four zinc molecules. In each CaZn(O3Br)2 cluster, Ca2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.53 Å. Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br1+ atom. The O–Br bond length is 1.79 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Br1+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1698759
title: Materials Data on YbRhO3 by Materials Project

description: YbRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.67 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are two shorter (2.01 Å) and four longer (2.03 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OYb2Rh2 trigonal pyramids.
DOI: 10.17188/1698760
title: Materials Data on LiNiPO4 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: 10.17188/1698761
title: Materials Data on HoMgS3 by Materials Project

description: MgHoS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.67- atoms to form MgS6 octahedra that share corners with nine equivalent HoS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one HoS6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (2.56 Å) and three longer (2.66 Å) Mg–S bond lengths. Ho3+ is bonded to six equivalent S+1.67- atoms to form HoS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent HoS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (2.69 Å) and three longer (2.73 Å) Ho–S bond lengths. S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1698762
title: Materials Data on Nb2Zn2FeO8 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: 10.17188/1698763
title: Materials Data on K2RbAuF6 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: 10.17188/1698764
title: Materials Data on K(CoP)2 by Materials Project

description: K(CoP)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All K–P bond lengths are 3.36 Å. Co+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.20 Å. P3- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+2.50+ atoms.
DOI: 10.17188/1698765
title: Materials Data on CaNd3Mn4O12 by Materials Project

description: CaNd3Mn4O12 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 2.35–2.75 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 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 26–30°. There are a spread of Mn–O bond distances ranging from 1.98–2.13 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 27–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaNdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Nd3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaNdMn2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.25+ atoms.
DOI: 10.17188/1698766
title: Materials Data on Ca(MoO3)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: 10.17188/1698767
title: Materials Data on Nd3Si4Ni29 by Materials Project

description: Nd3Ni29Si4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.17 Å. All Nd–Si bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.80–3.21 Å. All Nd–Si bond lengths are 3.12 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd, seven Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. The Ni–Si bond length is 2.32 Å. In the second Ni site, Ni is bonded to one Nd, nine Ni, and two equivalent Si atoms to form NiNdSi2Ni9 cuboctahedra that share corners with three NiNdSi2Ni9 cuboctahedra, corners with four equivalent SiNd3Ni9 cuboctahedra, faces with two equivalent SiNd3Ni9 cuboctahedra, and faces with eight NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.57 Å. Both Ni–Si bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share faces with four equivalent NiNdSi2Ni9 cuboctahedra and faces with four equivalent SiNd3Ni9 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.49 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to one Nd, nine Ni, and one Si atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. The Ni–Si bond length is 2.47 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to one Nd and nine Ni atoms. There are two shorter (2.39 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to three Nd, six Ni, and three equivalent Si atoms to form distorted NiNd3Si3Ni6 cuboctahedra that share corners with six equivalent SiNd3Ni9 cuboctahedra, corners with eight NiNdSi2Ni9 cuboctahedra, faces with four equivalent SiNd3Ni9 cuboctahedra, and faces with seven NiNdSi2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. There are one shorter (2.42 Å) and two longer (2.45 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to two Nd, seven Ni, and one Si atom. There are one shorter (2.42 Å) and one longer (2.43 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.29 Å. Si is bonded to three Nd and nine Ni atoms to form distorted SiNd3Ni9 cuboctahedra that share corners with four equivalent SiNd3Ni9 cuboctahedra, corners with ten NiNdSi2Ni9 cuboctahedra, edges with two equivalent SiNd3Ni9 cuboctahedra, faces with three equivalent SiNd3Ni9 cuboctahedra, and faces with seven NiNdSi2Ni9 cuboctahedra.
DOI: 10.17188/1698768
title: Materials Data on HfSb by Materials Project

description: HfSb is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.93–3.10 Å. Sb is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.
DOI: 10.17188/1698769
title: Materials Data on Zr6Al16Rh7 by Materials Project

description: Zr6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Al atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.87 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Al atoms to form distorted RhZr4Al8 cuboctahedra that share corners with four equivalent RhZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Rh4 tetrahedra, edges with four equivalent AlZr3Rh4 tetrahedra, and faces with eight equivalent RhZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Rh atoms. In the second Al site, Al is bonded to three equivalent Zr and four Rh atoms to form distorted AlZr3Rh4 tetrahedra that share corners with six equivalent RhZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Rh4 tetrahedra, edges with three equivalent RhZr4Al8 cuboctahedra, edges with three equivalent AlZr3Rh4 tetrahedra, and faces with three equivalent AlZr3Rh4 tetrahedra.
DOI: 10.17188/1698770
title: Materials Data on LaS2NO8 by Materials Project

description: (La(SO4)2)2N2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two ammonia molecules and one La(SO4)2 sheet oriented in the (0, 1, 0) direction. In the La(SO4)2 sheet, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom.
DOI: 10.17188/1698771
title: Materials Data on Tm2TiCuO6 by Materials Project

description: Tm2TiCuO6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.54 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is two shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.89 Å) and three longer (2.06 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Cu2+ atom to form OTm3Cu tetrahedra that share corners with seven equivalent OTm3Cu tetrahedra and edges with three equivalent OTm2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tm3+ and three equivalent Cu2+ atoms to form OTm2Cu3 trigonal bipyramids that share corners with six equivalent OTm2Cu3 trigonal bipyramids and edges with six equivalent OTm3Cu tetrahedra.
DOI: 10.17188/1698772
title: Materials Data on Ba2AlNi2F11 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: 10.17188/1698773
title: Materials Data on Ba3HoRu2O9 by Materials Project

description: Ba3HoRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc 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 nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent HoO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ho–O bond lengths are 2.22 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1698774
title: Materials Data on La2Ta2O9 by Materials Project

description: La2Ta2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.63 Å. Ta is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent La and two equivalent Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to three equivalent La and one Ta atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three equivalent La atoms.
DOI: 10.17188/1698775
title: Materials Data on Ba2CeNbO6 by Materials Project

description: Ba2CeNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CeO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.07 Å. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.29 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ce3+, and one Nb5+ atom.