cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707620
title: Materials Data on Tb6Al39Cr8 by Materials Project

description: Tb6Cr8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, three Cr, and thirteen Al atoms. The Tb–Tb bond length is 3.45 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Tb–Cr bond lengths. There are a spread of Tb–Al bond distances ranging from 3.01–3.42 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlTb2Al9Cr cuboctahedra. There are six shorter (2.61 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.45–2.74 Å. In the third Cr site, Cr is bonded to three equivalent Tb and nine Al atoms to form CrTb3Al9 cuboctahedra that share corners with three equivalent CrTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9Cr cuboctahedra, faces with two equivalent CrTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.62–2.79 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent Cr, and six Al atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three Cr, and seven Al atoms. There are one shorter (2.88 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one Cr, and nine Al atoms to form distorted AlTb2Al9Cr cuboctahedra that share a cornercorner with one AlTb2Al9Cr cuboctahedra, an edgeedge with one AlTb2Al9Cr cuboctahedra, edges with two equivalent CrTb3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.92 Å.
DOI: 10.6084/m9.figshare.13681729
title: Dataset for the paper Marriage, Quarrels and Sex

description: Dataset for the paper Marriage, Quarrels and Sex.
DOI: 10.17188/1707621
title: Materials Data on DyCO4 by Materials Project

description: DyCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.81 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Dy atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom.
DOI: 10.17188/1707623
title: Materials Data on VO2F 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: 10.17188/1707624
title: Materials Data on Re3(PbS3)2 by Materials Project

description: Re3(PbS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to five S atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.59 Å. In the second Re site, Re is bonded to five S atoms to form a mixture of distorted edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.54 Å. In the third Re site, Re is bonded to five S atoms to form distorted edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a water-like geometry to two equivalent S atoms. Both Pb–S bond lengths are 3.01 Å. In the second Pb site, Pb is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Pb–S bond lengths. In the third Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Pb–S bond lengths are 2.64 Å. There are six inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the third S site, S is bonded in a 2-coordinate geometry to two Re and two Pb atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to one Re and two Pb atoms.
DOI: 10.17188/1707625
title: Materials Data on YNiGe by Materials Project

description: YNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Y–Ni bond distances ranging from 2.90–3.25 Å. There are a spread of Y–Ge bond distances ranging from 2.95–3.10 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.46–2.63 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ni atoms.
DOI: 10.17188/1707626
title: Materials Data on Ce3Er by Materials Project

description: ErCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ce atoms to form ErCe12 cuboctahedra that share corners with four equivalent ErCe12 cuboctahedra, corners with eight equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen equivalent CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.45 Å) Er–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Er and eight Ce atoms to form CeCe8Er4 cuboctahedra that share corners with twelve equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Er and eight equivalent Ce atoms to form CeCe8Er4 cuboctahedra that share corners with four equivalent CeCe8Er4 cuboctahedra, corners with eight equivalent ErCe12 cuboctahedra, edges with twenty-four CeCe8Er4 cuboctahedra, faces with six equivalent ErCe12 cuboctahedra, and faces with twelve CeCe8Er4 cuboctahedra.
DOI: 10.17188/1707627
title: Materials Data on Li2V(OF)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: 10.17188/1707628
title: Materials Data on CeSiBIr3 by Materials Project

description: CeIr3BSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ir, three equivalent B, and three equivalent Si atoms. All Ce–Ir bond lengths are 3.27 Å. All Ce–B bond lengths are 3.20 Å. All Ce–Si bond lengths are 3.20 Å. Ir is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce, two equivalent B, and two equivalent Si atoms. Both Ir–B bond lengths are 2.32 Å. Both Ir–Si bond lengths are 2.41 Å. B is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ir atoms. Si is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ir atoms.
DOI: 10.17188/1707629
title: Materials Data on Er5Ga2As by Materials Project

description: Er5Ga2As crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to four Ga and two equivalent As atoms. There are a spread of Er–Ga bond distances ranging from 3.02–3.06 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to three Ga and two equivalent As atoms. There are one shorter (2.91 Å) and two longer (3.47 Å) Er–Ga bond lengths. There are one shorter (2.92 Å) and one longer (3.09 Å) Er–As bond lengths. In the third Er site, Er is bonded in a 3-coordinate geometry to three Ga and two equivalent As atoms. There are one shorter (3.02 Å) and two longer (3.47 Å) Er–Ga bond lengths. Both Er–As bond lengths are 2.89 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to three Ga and two equivalent As atoms. There are a spread of Er–Ga bond distances ranging from 2.92–3.06 Å. Both Er–As bond lengths are 3.46 Å. In the fifth Er site, Er is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.93–3.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. As is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1707630
title: Materials Data on Ca2HgGe by Materials Project

description: Ca2HgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ge atoms. All Ca–Hg bond lengths are 3.24 Å. All Ca–Ge bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1707632
title: Materials Data on MgSn5 by Materials Project

description: MgSn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sn atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with six equivalent MgMg2Sn10 cuboctahedra, edges with eight equivalent SnSn12 cuboctahedra, faces with four equivalent MgMg2Sn10 cuboctahedra, and faces with eight SnSn12 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.32–3.37 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnMg2Sn10 cuboctahedra, edges with eight equivalent MgMg2Sn10 cuboctahedra, faces with two equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.29–3.44 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the third Sn site, Sn is bonded to two equivalent Mg and ten Sn atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnSn12 cuboctahedra, faces with six equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and six Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Sn atoms.
DOI: 10.17188/1707633
title: Materials Data on TbPS by Materials Project

description: TbPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Tb–P bond lengths. There are a spread of Tb–S bond distances ranging from 2.78–2.91 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.92 Å) and two longer (3.11 Å) Tb–P bond lengths. There are a spread of Tb–S bond distances ranging from 2.75–2.86 Å. P1- is bonded in a distorted hexagonal planar geometry to four Tb3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids.
DOI: 10.17188/1707634
title: Materials Data on BaMnN2 by Materials Project

description: BaMnN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–2.96 Å. Mn4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.76–1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mn4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1707635
title: Materials Data on NaGaP2O7 by Materials Project

description: NaGaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.05 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ga3+, and one P5+ atom.
DOI: 10.17188/1707636
title: Materials Data on Li3Fe3TeO8 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: 10.17188/1707639
title: Materials Data on Al4Fe13Si2(SbO14)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: 10.17188/1707640
title: Materials Data on Li2MnCoO4 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: 10.17188/1707641
title: Materials Data on ZrBr4 by Materials Project

description: ZrBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight zirconium tetrabromide molecules. Zr4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Zr–Br bond lengths are 2.49 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1707642
title: Materials Data on Cr(NO2)2 by Materials Project

description: Cr(NO2)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of two Cr(NO2)2 clusters. In one of the Cr(NO2)2 clusters, Cr6+ is bonded in a 1-coordinate geometry to two N1+ and three O2- atoms. There is one shorter (1.90 Å) and one longer (1.98 Å) Cr–N bond length. There is one shorter (1.59 Å) and two longer (1.89 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted water-like geometry to one Cr6+ and two equivalent O2- atoms. Both N–O bond lengths are 1.40 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one Cr6+ and one O2- atom. The N–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In one of the Cr(NO2)2 clusters, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.15 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one N1+ atom.
DOI: 10.17188/1707643
title: Materials Data on BaPa3 by Materials Project

description: BaPa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Pa atoms to form BaPa12 cuboctahedra that share corners with four equivalent BaPa12 cuboctahedra, corners with eight equivalent PaBa4Pa8 cuboctahedra, edges with eight equivalent BaPa12 cuboctahedra, edges with sixteen equivalent PaBa4Pa8 cuboctahedra, faces with four equivalent BaPa12 cuboctahedra, and faces with fourteen PaBa4Pa8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.40 Å) Ba–Pa bond lengths. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Ba and eight Pa atoms to form distorted PaBa4Pa8 cuboctahedra that share corners with twelve equivalent PaBa4Pa8 cuboctahedra, edges with eight equivalent BaPa12 cuboctahedra, edges with sixteen PaBa4Pa8 cuboctahedra, faces with four equivalent BaPa12 cuboctahedra, and faces with fourteen PaBa4Pa8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.40 Å) Pa–Pa bond lengths. In the second Pa site, Pa is bonded to four equivalent Ba and eight equivalent Pa atoms to form distorted PaBa4Pa8 cuboctahedra that share corners with four equivalent PaBa4Pa8 cuboctahedra, corners with eight equivalent BaPa12 cuboctahedra, edges with twenty-four PaBa4Pa8 cuboctahedra, faces with six equivalent BaPa12 cuboctahedra, and faces with twelve PaBa4Pa8 cuboctahedra.
DOI: 10.17188/1707644
title: Materials Data on Ca7SN6 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: 10.17188/1707646
title: Materials Data on PWO5 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: 10.17188/1707647
title: Materials Data on PrNdSb2 by Materials Project

description: NdPrSb2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Sb3- atoms to form NdSb6 octahedra that share corners with six equivalent PrSb6 octahedra, edges with six equivalent NdSb6 octahedra, and edges with six equivalent PrSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Sb bond lengths are 3.21 Å. Pr3+ is bonded to six equivalent Sb3- atoms to form PrSb6 octahedra that share corners with six equivalent NdSb6 octahedra, edges with six equivalent NdSb6 octahedra, and edges with six equivalent PrSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Sb bond lengths are 3.23 Å. Sb3- is bonded to three equivalent Nd3+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SbPr3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.