cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721051
title: Materials Data on CsIn(MoO4)2 by Materials Project

description: CsIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one In3+ atom.
DOI: 10.17188/1721052
title: Materials Data on NaLiTi3O7 by Materials Project

description: NaLiTi3O7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 1.97 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1721053
title: Materials Data on Na3VP2O9 by Materials Project

description: Na3VP2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–67°. There are a spread of V–O bond distances ranging from 1.85–1.93 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 two equivalent NaO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one P5+ atom.
DOI: 10.17188/1721054
title: Materials Data on AlSn(WO4)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: 10.17188/1721055
title: Materials Data on V5Fe(PO4)6 by Materials Project

description: V5Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.21 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.03 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.23 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.05 Å) V–O bond length. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.03 Å) V–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.10 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.
DOI: 10.17188/1721058
title: Materials Data on LiSiO3 by Materials Project

description: LiSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent O atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Li–O bond lengths are 2.48 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.75 Å. O is bonded to four equivalent Li and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing OLi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1721059
title: Materials Data on Dy(Ni2B)6 by Materials Project

description: Dy(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Dy–B bond lengths are 3.12 Å. There are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.11 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1721060
title: Materials Data on Li2Mn2(SiO3)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: 10.17188/1721061
title: Materials Data on Ca2TaCrO6 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: 10.17188/1721062
title: Materials Data on Co6OF11 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: 10.17188/1721063
title: Materials Data on VSiW by Materials Project

description: VWSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a hexagonal planar geometry to six Si4- atoms. There are a spread of V–Si bond distances ranging from 2.38–2.43 Å. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to four V2+ and two equivalent Si4- atoms. There are a spread of V–V bond distances ranging from 2.33–2.50 Å. Both V–Si bond lengths are 2.47 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to four equivalent V2+ and two equivalent Si4- atoms. Both V–Si bond lengths are 2.47 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.81–2.91 Å. In the second W2+ site, W2+ is bonded to five Si4- atoms to form distorted WSi5 trigonal bipyramids that share corners with six SiV4Si2W6 cuboctahedra, corners with six equivalent WSi5 trigonal bipyramids, edges with four equivalent SiV2Si4W6 cuboctahedra, and an edgeedge with one WSi5 trigonal bipyramid. There are a spread of W–Si bond distances ranging from 2.79–2.86 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four V2+, six W2+, and two equivalent Si4- atoms to form distorted SiV4Si2W6 cuboctahedra that share corners with four equivalent SiV2Si4W6 cuboctahedra, corners with four equivalent WSi5 trigonal bipyramids, edges with six equivalent SiV4Si2W6 cuboctahedra, and faces with eight SiV4Si2W6 cuboctahedra. Both Si–Si bond lengths are 2.55 Å. In the second Si4- site, Si4- is bonded to two equivalent V2+, six W2+, and four Si4- atoms to form distorted SiV2Si4W6 cuboctahedra that share corners with eight SiV4Si2W6 cuboctahedra, corners with two equivalent WSi5 trigonal bipyramids, edges with two equivalent SiV2Si4W6 cuboctahedra, edges with four equivalent WSi5 trigonal bipyramids, and faces with ten SiV4Si2W6 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.52 Å) Si–Si bond lengths.
DOI: 10.17188/1721064
title: Materials Data on DyO2 by Materials Project

description: DyO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Dy atoms. In the second O site, O is bonded to four equivalent Dy atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1721065
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ba–I bond distances ranging from 3.44–3.51 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.24 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1721066
title: Materials Data on KVO2 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: 10.17188/1721067
title: Materials Data on AgH6C2N5O4 by Materials Project

description: AgCN3H6N2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitromethane molecules and four AgCN3H6 clusters. In each AgCN3H6 cluster, Ag1+ is bonded in a distorted linear geometry to two N+1.40- atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Ag–N bond lengths. C4+ is bonded in a bent 120 degrees geometry to two N+1.40- atoms. There is one shorter (1.31 Å) and one longer (1.34 Å) C–N bond length. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Ag1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1721068
title: Materials Data on Mn2SbN3 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: 10.17188/1721069
title: Materials Data on Y3Ga8Ni3 by Materials Project

description: Y3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. All Y–Ni bond lengths are 3.06 Å. There are a spread of Y–Ga bond distances ranging from 3.08–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.18 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Y–Ni bond distances ranging from 3.02–3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.48 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Y and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.48 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two equivalent Ni, and four Ga atoms. There are one shorter (2.71 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and five Ga atoms. There are two shorter (2.64 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.01 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.06 Å. In the seventh Ga site, Ga is bonded to four Y and eight Ga atoms to form distorted face-sharing GaY4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and four Ga atoms.
DOI: 10.17188/1721070
title: Materials Data on ZnSbRu2 by Materials Project

description: Ru2ZnSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2ZnSb ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Zn and one Sb atom. The Ru–Zn bond length is 2.59 Å. The Ru–Sb bond length is 2.44 Å. Zn is bonded in a linear geometry to two equivalent Ru atoms. Sb is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1721072
title: Materials Data on GdYV2O8 by Materials Project

description: GdYV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.48 Å) Gd–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.45 Å) Y–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom.
DOI: 10.17188/1721073
title: Materials Data on TbNd3 by Materials Project

description: TbNd3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Nd atoms to form TbNd12 cuboctahedra that share corners with six equivalent TbNd12 cuboctahedra, corners with twelve equivalent NdTb4Nd8 cuboctahedra, edges with eighteen equivalent NdTb4Nd8 cuboctahedra, faces with eight equivalent TbNd12 cuboctahedra, and faces with twelve equivalent NdTb4Nd8 cuboctahedra. There are six shorter (3.66 Å) and six longer (3.67 Å) Tb–Nd bond lengths. Nd is bonded to four equivalent Tb and eight equivalent Nd atoms to form NdTb4Nd8 cuboctahedra that share corners with four equivalent TbNd12 cuboctahedra, corners with fourteen equivalent NdTb4Nd8 cuboctahedra, edges with six equivalent TbNd12 cuboctahedra, edges with twelve equivalent NdTb4Nd8 cuboctahedra, faces with four equivalent TbNd12 cuboctahedra, and faces with sixteen equivalent NdTb4Nd8 cuboctahedra. There are two shorter (3.65 Å) and six longer (3.68 Å) Nd–Nd bond lengths.