cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727657
title: Materials Data on CsK2AuF6 by Materials Project

description: CsK2AuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.72 Å. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent AuF6 octahedra. All K–F bond lengths are 3.46 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.15 Å. F1- is bonded in a linear geometry to one Cs1+, four equivalent K1+, and one Au3+ atom.
DOI: 10.17188/1727658
title: Materials Data on SrLaHg2 by Materials Project

description: SrLaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.43 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.43 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent La atoms.
DOI: 10.17188/1727660
title: Materials Data on SmMgWS4 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: 10.17188/1727661
title: Materials Data on SmGePd2 by Materials Project

description: SmPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.06–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.12 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Sm and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.69 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Pd atoms.
DOI: 10.17188/1727662
title: Materials Data on TaSbO4 by Materials Project

description: SbTaO4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SbTaO4 sheets oriented in the (0, 1, 0) direction. Ta5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. Sb3+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are four shorter (2.01 Å) and two longer (2.19 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1727664
title: Materials Data on La3NiW(SO2)3 by Materials Project

description: La3WNi(SO2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to four equivalent S2- and six equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–O bond distances ranging from 2.45–2.72 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. Ni3+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent OLa3WS2 tetrahedra, edges with six equivalent OLa3WS2 tetrahedra, and faces with two equivalent NiS6 octahedra. All Ni–S bond lengths are 2.39 Å. S2- is bonded in a 10-coordinate geometry to four equivalent La3+, two equivalent Ni3+, and four equivalent O2- atoms. There are two shorter (3.19 Å) and two longer (3.24 Å) S–O bond lengths. O2- is bonded to three equivalent La3+, one W6+, and two equivalent S2- atoms to form distorted OLa3WS2 tetrahedra that share corners with two equivalent NiS6 octahedra, corners with ten equivalent OLa3WS2 tetrahedra, an edgeedge with one NiS6 octahedra, edges with five equivalent OLa3WS2 tetrahedra, and faces with two equivalent OLa3WS2 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°.
DOI: 10.17188/1727665
title: Materials Data on Li2V3TeO8 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: 10.17188/1727666
title: Materials Data on Sm2Si5Ni3 by Materials Project

description: Sm2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.91–3.13 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.66 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are three shorter (2.32 Å) and two longer (2.33 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Sm3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Ni2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1727667
title: Materials Data on BaLa3TiCr3O12 by Materials Project

description: BaLa3TiCr3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.98 Å) and two longer (2.01 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1727669
title: Materials Data on Mn2O3F 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: 10.17188/1727670
title: Materials Data on Hf9Ni11 by Materials Project

description: Hf9Ni11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to ten Ni atoms. There are eight shorter (2.81 Å) and two longer (3.19 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–2.72 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.65–3.02 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to six Hf atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Hf atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven Hf atoms.
DOI: 10.17188/1727672
title: Materials Data on Na2TiF5 by Materials Project

description: Na2TiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.93 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–F bond distances ranging from 1.94–2.07 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.
DOI: 10.17188/1727673
title: Materials Data on KCe2FeO6 by Materials Project

description: KCe2FeO6 is Brookite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.13–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.16–2.74 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two Ce4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ce4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Ce4+, and one Fe3+ atom.
DOI: 10.17188/1727674
title: Materials Data on NbBRu by Materials Project

description: NbRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.89 Å) Nb–Ru bond lengths. There are a spread of Nb–B bond distances ranging from 2.38–2.70 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.78 Å) Nb–Ru bond lengths. There are four shorter (2.50 Å) and one longer (2.60 Å) Nb–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Nb and three B atoms. There are two shorter (2.23 Å) and one longer (2.48 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Nb and four B atoms. There are two shorter (2.24 Å) and two longer (2.45 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, two Ru, and one B atom. The B–B bond length is 1.91 Å.
DOI: 10.17188/1727675
title: Materials Data on Li3V4O5F7 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: 10.17188/1727677
title: Materials Data on TaNbMo by Materials Project

description: TaNbMo crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four TaNbMo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.74 Å. Nb is bonded in a 4-coordinate geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.76 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.
DOI: 10.17188/1727678
title: Materials Data on V2FeOs by Materials Project

description: V2OsFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2OsFe ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Os and one Fe atom. The V–Os bond length is 2.23 Å. The V–Fe bond length is 2.33 Å. Os is bonded in a linear geometry to two equivalent V atoms. Fe is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1727680
title: Materials Data on PrMnSi2 by Materials Project

description: PrMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.08–3.19 Å. Mn4+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+ and three Si4- atoms. Both Si–Si bond lengths are 2.38 Å.
DOI: 10.17188/1727681
title: Materials Data on Ac3Ho by Materials Project

description: Ac3Ho is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Ho atoms to form AcAc8Ho4 cuboctahedra that share corners with four equivalent HoAc12 cuboctahedra, corners with fourteen equivalent AcAc8Ho4 cuboctahedra, edges with six equivalent HoAc12 cuboctahedra, edges with twelve equivalent AcAc8Ho4 cuboctahedra, faces with four equivalent HoAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Ho4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.84–3.99 Å. There are two shorter (3.87 Å) and two longer (3.91 Å) Ac–Ho bond lengths. Ho is bonded to twelve equivalent Ac atoms to form HoAc12 cuboctahedra that share corners with six equivalent HoAc12 cuboctahedra, corners with twelve equivalent AcAc8Ho4 cuboctahedra, edges with eighteen equivalent AcAc8Ho4 cuboctahedra, faces with eight equivalent HoAc12 cuboctahedra, and faces with twelve equivalent AcAc8Ho4 cuboctahedra.
DOI: 10.17188/1727682
title: Materials Data on Li2Cr3SnO8 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: 10.17188/1727683
title: Materials Data on TeC4S4N8(ClO)2 by Materials Project

description: C4TeS4(N3Cl)2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and two C4TeS4(N3Cl)2 clusters. In each C4TeS4(N3Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.17 Å. Te6+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.70 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te6+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one N1-, one Te6+, and one Cl1- atom. The S–Cl bond length is 2.01 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1727684
title: Materials Data on Cs2Al2Si3O10 by Materials Project

description: Cs2Al2Si3O10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1727685
title: Materials Data on In2Pt by Materials Project

description: PtIn2 is Calaverite structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtIn2 sheet oriented in the (0, 0, 1) direction. Pt2- is bonded to six equivalent In1+ atoms to form edge-sharing PtIn6 octahedra. All Pt–In bond lengths are 2.75 Å. In1+ is bonded in a distorted T-shaped geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1727686
title: Materials Data on KNd by Materials Project

description: KNd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to six equivalent K and six equivalent Nd atoms to form KK6Nd6 cuboctahedra that share corners with eighteen equivalent KK6Nd6 cuboctahedra, edges with six equivalent KK6Nd6 cuboctahedra, edges with twelve equivalent NdK6Nd6 cuboctahedra, faces with eight equivalent KK6Nd6 cuboctahedra, and faces with twelve equivalent NdK6Nd6 cuboctahedra. All K–K bond lengths are 3.72 Å. All K–Nd bond lengths are 4.21 Å. Nd is bonded to six equivalent K and six equivalent Nd atoms to form NdK6Nd6 cuboctahedra that share corners with eighteen equivalent NdK6Nd6 cuboctahedra, edges with six equivalent NdK6Nd6 cuboctahedra, edges with twelve equivalent KK6Nd6 cuboctahedra, faces with eight equivalent NdK6Nd6 cuboctahedra, and faces with twelve equivalent KK6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.72 Å.