cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725068
title: Materials Data on Sr4Fe3MoO12 by Materials Project

description: Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.91 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.03 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Mo, and one Fe atom to form distorted OSr4FeMo octahedra that share corners with fourteen OSr4FeMo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeMo octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4FeMo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Mo, and one Fe atom.
DOI: 10.17188/1725069
title: Materials Data on BaLaCoSbO6 by Materials Project

description: BaLaCoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.88 Å) La–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.08 Å) and four longer (2.16 Å) Co–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Co2+, and one Sb5+ atom.
DOI: 10.17188/1725070
title: Materials Data on Sc2CoNi by Materials Project

description: Sc2CoNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Sc–Co bond lengths are 2.71 Å. All Sc–Ni bond lengths are 2.71 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1725072
title: Materials Data on LiVOF4 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: 10.17188/1725073
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1725075
title: Materials Data on Ti3TlSi2P6O25 by Materials Project

description: Ti3TlSi2P6O25 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 3.17 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.67+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom.
DOI: 10.17188/1725077
title: Materials Data on Pr2Ge5Ru3 by Materials Project

description: Pr2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.25–3.51 Å. There are a spread of Pr–Ge bond distances ranging from 3.03–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.52 Å) and two longer (2.66 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Pr, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Pr, three Ru, and two equivalent Ge atoms.
DOI: 10.17188/1725078
title: Materials Data on K(PRu)2 by Materials Project

description: K(RuP)2 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 3.53 Å. Ru+2.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.31 Å. P3- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1725080
title: Materials Data on La4Mn(NiO4)3 by Materials Project

description: La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ni–O bond lengths. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ni–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms.
DOI: 10.17188/1725081
title: Materials Data on Na5Cu3As4HO16 by Materials Project

description: Na5Cu3As4HO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. The Na–Cu bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.24–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.66 Å) Na–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.68–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.68 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.86 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 0.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.
DOI: 10.17188/1725082
title: Materials Data on Tm3B3O7 by Materials Project

description: Tm3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to one B and seven O atoms to form distorted TmBO7 hexagonal bipyramids that share corners with two TmB2O6 hexagonal bipyramids and edges with six equivalent TmBO7 hexagonal bipyramids. The Tm–B bond length is 2.62 Å. There are a spread of Tm–O bond distances ranging from 2.15–2.54 Å. In the second Tm site, Tm is bonded to two B and six O atoms to form a mixture of distorted edge and corner-sharing TmB2O6 hexagonal bipyramids. There are one shorter (2.64 Å) and one longer (2.66 Å) Tm–B bond lengths. There are a spread of Tm–O bond distances ranging from 2.31–2.52 Å. In the third Tm site, Tm is bonded to one B and seven O atoms to form a mixture of distorted edge and corner-sharing TmBO7 hexagonal bipyramids. The Tm–B bond length is 2.64 Å. There are a spread of Tm–O bond distances ranging from 2.15–2.54 Å. There are four inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two Tm and two O atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a bent 120 degrees geometry to two equivalent Tm and two equivalent O atoms. Both B–O bond lengths are 1.40 Å. In the third B site, B is bonded in a bent 120 degrees geometry to two equivalent Tm and two equivalent O atoms. Both B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a 2-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.34–2.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Tm and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Tm and one B atom. In the fourth O site, O is bonded in a see-saw-like geometry to two Tm and two equivalent B atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom.
DOI: 10.17188/1725083
title: Materials Data on Na2FeO3 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: 10.17188/1725085
title: Materials Data on HoFeNi by Materials Project

description: HoFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.11 Å) Ho–Ho bond lengths. There are four shorter (2.97 Å) and two longer (2.99 Å) Ho–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.09 Å) Ho–Ni bond lengths. Fe is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Ni atoms to form FeHo6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiHo6Fe4Ni2 cuboctahedra, corners with ten equivalent FeHo6Fe2Ni4 cuboctahedra, edges with six equivalent FeHo6Fe2Ni4 cuboctahedra, faces with six equivalent FeHo6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiHo6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. All Fe–Ni bond lengths are 2.54 Å. Ni is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Ni atoms to form NiHo6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeHo6Fe2Ni4 cuboctahedra, corners with ten equivalent NiHo6Fe4Ni2 cuboctahedra, edges with six equivalent NiHo6Fe4Ni2 cuboctahedra, faces with six equivalent NiHo6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeHo6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å.
DOI: 10.17188/1725086
title: Materials Data on UGaAu by Materials Project

description: UAuGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, six equivalent Au, and six equivalent Ga atoms. Both U–U bond lengths are 2.86 Å. All U–Au bond lengths are 3.17 Å. All U–Ga bond lengths are 3.17 Å. Au is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Ga atoms. There are three shorter (2.83 Å) and two longer (2.86 Å) Au–Ga bond lengths. Ga is bonded to six equivalent U and five equivalent Au atoms to form a mixture of distorted face and corner-sharing GaU6Au5 trigonal bipyramids.
DOI: 10.17188/1725087
title: Materials Data on Ba2HBr2 by Materials Project

description: Ba2HBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HBr2 cluster. Ba is bonded in a linear geometry to one H and one Br atom. The Ba–H bond length is 2.50 Å. The Ba–Br bond length is 2.87 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Br is bonded in a single-bond geometry to one Ba atom.
DOI: 10.17188/1725088
title: Materials Data on Fe(IO3)3 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: 10.17188/1725089
title: Materials Data on Mg9(MnN4)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: 10.17188/1725090
title: Materials Data on Li9V3P8O29 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: 10.17188/1725091
title: Materials Data on Ce3PBr3 by Materials Project

description: Ce3PBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ce is bonded to two equivalent P and four equivalent Br atoms to form a mixture of edge and corner-sharing CeP2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Ce–P bond lengths are 2.82 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Ce–Br bond lengths. P is bonded to six equivalent Ce atoms to form edge-sharing PCe6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Ce atoms.
DOI: 10.17188/1725092
title: Materials Data on ZnB2(NF2)4 by Materials Project

description: ZnBN3F4BF3NF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron trifluoride molecules; four monofluoroamine molecules; and four ZnBN3F4 ribbons oriented in the (1, 0, 0) direction. In each ZnBN3F4 ribbon, Zn2+ is bonded to three N and two equivalent F1- atoms to form ZnN3F2 square pyramids that share corners with two equivalent BF4 tetrahedra. There are two shorter (2.07 Å) and one longer (2.08 Å) Zn–N bond lengths. Both Zn–F bond lengths are 2.12 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with two equivalent ZnN3F2 square pyramids. There is two shorter (1.37 Å) and two longer (1.50 Å) B–F bond length. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Zn2+ atom. In the second N site, N is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one B3+ atom.
DOI: 10.17188/1725093
title: Materials Data on LiMo2P3O13 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: 10.17188/1725094
title: Materials Data on HfCo by Materials Project

description: HfCo is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Co atoms. There are a spread of Hf–Co bond distances ranging from 2.60–2.68 Å. Co is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.
DOI: 10.17188/1725095
title: Materials Data on NdO2 by Materials Project

description: NdO2 is Fluorite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.46 Å) and four longer (2.47 Å) Nd–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O site, O is bonded to four equivalent Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.