cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315502
title: Materials Data on MgPdAu2 by Materials Project

description: MgPdAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to six equivalent Pd and eight equivalent Au atoms. All Mg–Pd bond lengths are 3.26 Å. All Mg–Au bond lengths are 2.82 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Au atoms. All Pd–Au bond lengths are 2.82 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pd atoms.
DOI: 10.17188/1315503
title: Materials Data on NaSrHg2 by Materials Project

description: NaSrHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.38 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.38 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sr atoms.
DOI: 10.17188/1315504
title: Materials Data on NaTeO3 by Materials Project

description: NaTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Na–O bond lengths are 2.88 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.03 Å. O is bonded to four equivalent Na and two equivalent Te atoms to form a mixture of distorted corner, edge, and face-sharing ONa4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1315505
title: Materials Data on Li3Be by Materials Project

description: Li3Be is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Be atoms to form distorted LiLi8Be4 cuboctahedra that share corners with four equivalent BeLi12 cuboctahedra, corners with fourteen equivalent LiLi8Be4 cuboctahedra, edges with six equivalent BeLi12 cuboctahedra, edges with twelve equivalent LiLi8Be4 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Be4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.63–2.87 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Li–Be bond lengths. Be is bonded to twelve equivalent Li atoms to form BeLi12 cuboctahedra that share corners with six equivalent BeLi12 cuboctahedra, corners with twelve equivalent LiLi8Be4 cuboctahedra, edges with eighteen equivalent LiLi8Be4 cuboctahedra, faces with eight equivalent BeLi12 cuboctahedra, and faces with twelve equivalent LiLi8Be4 cuboctahedra.
DOI: 10.17188/1315506
title: Materials Data on Li5Mg by Materials Project

description: Li5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.12 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi12 cuboctahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.05 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi12 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.04 Å. In the fifth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. Both Li–Mg bond lengths are 3.07 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.
DOI: 10.17188/1315507
title: Materials Data on NaTiO3 by Materials Project

description: NaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.76 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Ti atoms.
DOI: 10.17188/1315508
title: Materials Data on Li3Ag by Materials Project

description: Li3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Ag atoms. There are two shorter (2.87 Å) and two longer (2.91 Å) Li–Ag bond lengths. Ag is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing AgLi12 cuboctahedra.
DOI: 10.17188/1315509
title: Materials Data on NaRu3 by Materials Project

description: NaRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing NaRu12 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.76 Å) Na–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Na atoms to form a mixture of distorted edge and corner-sharing RuNa4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1315510
title: Materials Data on HgPd3 by Materials Project

description: Pd3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, corners with fourteen equivalent PdHg4Pd8 cuboctahedra, edges with six equivalent HgPd12 cuboctahedra, edges with twelve equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent HgPd12 cuboctahedra, and faces with sixteen equivalent PdHg4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.91 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Pd–Hg bond lengths. Hg is bonded to twelve equivalent Pd atoms to form HgPd12 cuboctahedra that share corners with six equivalent HgPd12 cuboctahedra, corners with twelve equivalent PdHg4Pd8 cuboctahedra, edges with eighteen equivalent PdHg4Pd8 cuboctahedra, faces with eight equivalent HgPd12 cuboctahedra, and faces with twelve equivalent PdHg4Pd8 cuboctahedra.
DOI: 10.17188/1315511
title: Materials Data on NaTc3 by Materials Project

description: NaTc3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to fourteen Tc+0.33- atoms. There are eight shorter (2.70 Å) and six longer (3.11 Å) Na–Tc bond lengths. There are two inequivalent Tc+0.33- sites. In the first Tc+0.33- site, Tc+0.33- is bonded to four equivalent Na1+ and four equivalent Tc+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcNa4Tc4 tetrahedra. All Tc–Tc bond lengths are 2.70 Å. In the second Tc+0.33- site, Tc+0.33- is bonded in a 8-coordinate geometry to six equivalent Na1+ and eight equivalent Tc+0.33- atoms.
DOI: 10.17188/1315512
title: Materials Data on NaTa3 by Materials Project

description: NaTa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are a spread of Na–Ta bond distances ranging from 2.90–3.37 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Na and four equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing TaNa4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ta atoms.
DOI: 10.17188/1315513
title: Materials Data on LaDyRu2 by Materials Project

description: DyLaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 3.02 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All La–Ru bond lengths are 3.02 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent La atoms.
DOI: 10.17188/1315514
title: Materials Data on Ho3P by Materials Project

description: Ho3P is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent P atoms to form distorted HoHo8P4 cuboctahedra that share corners with twelve equivalent HoHo8P4 cuboctahedra, edges with eight equivalent HoHo8P4 cuboctahedra, edges with eight equivalent PHo12 cuboctahedra, faces with four equivalent PHo12 cuboctahedra, and faces with ten equivalent HoHo8P4 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.36 Å) Ho–Ho bond lengths. All Ho–P bond lengths are 3.36 Å. In the second Ho site, Ho is bonded in a square co-planar geometry to eight equivalent Ho and four equivalent P atoms. All Ho–P bond lengths are 3.10 Å. P is bonded to twelve Ho atoms to form PHo12 cuboctahedra that share corners with four equivalent PHo12 cuboctahedra, edges with eight equivalent PHo12 cuboctahedra, edges with sixteen equivalent HoHo8P4 cuboctahedra, faces with four equivalent PHo12 cuboctahedra, and faces with eight equivalent HoHo8P4 cuboctahedra.
DOI: 10.17188/1315515
title: Materials Data on LiBeH3 by Materials Project

description: LiBeH3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.96–2.23 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There is two shorter (1.41 Å) and two longer (1.43 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There is two shorter (1.40 Å) and two longer (1.43 Å) Be–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Be2+ atoms.
DOI: 10.17188/1315516
title: Materials Data on NpTiO3 by Materials Project

description: NpTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Np–O bond lengths are 2.77 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1315517
title: Materials Data on NpFe3 by Materials Project

description: NpFe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Fe atoms to form NpFe12 cuboctahedra that share corners with four equivalent NpFe12 cuboctahedra, corners with eight equivalent FeNp4Fe8 cuboctahedra, edges with eight equivalent NpFe12 cuboctahedra, edges with sixteen equivalent FeNp4Fe8 cuboctahedra, faces with four equivalent NpFe12 cuboctahedra, and faces with fourteen FeNp4Fe8 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.63 Å) Np–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Np and eight Fe atoms to form distorted FeNp4Fe8 cuboctahedra that share corners with twelve equivalent FeNp4Fe8 cuboctahedra, edges with eight equivalent NpFe12 cuboctahedra, edges with sixteen FeNp4Fe8 cuboctahedra, faces with four equivalent NpFe12 cuboctahedra, and faces with fourteen FeNp4Fe8 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.63 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to four equivalent Np and eight equivalent Fe atoms to form distorted FeNp4Fe8 cuboctahedra that share corners with four equivalent FeNp4Fe8 cuboctahedra, corners with eight equivalent NpFe12 cuboctahedra, edges with twenty-four FeNp4Fe8 cuboctahedra, faces with six equivalent NpFe12 cuboctahedra, and faces with twelve FeNp4Fe8 cuboctahedra.
DOI: 10.17188/1315518
title: Materials Data on NaTl2Pb by Materials Project

description: NaTl2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.41 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Pb atoms. All Tl–Pb bond lengths are 3.41 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1315519
title: Materials Data on Li3H3N2 by Materials Project

description: Li3N2H3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- atom. The Li–N bond length is 1.95 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to three N3- and four H1+ atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Li–N bond lengths. There are two shorter (2.09 Å) and two longer (2.16 Å) Li–H bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to three Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1315520
title: Materials Data on Li3Co by Materials Project

description: Li3Co is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Co atoms. All Li–Co bond lengths are 2.65 Å. Co is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing CoLi12 cuboctahedra.
DOI: 10.17188/1315521
title: Materials Data on NaTcO3 by Materials Project

description: NaTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Na–O bond lengths are 2.74 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Tc5+ atoms.
DOI: 10.17188/1315522
title: Materials Data on NaMo3 by Materials Project

description: NaMo3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Mo atoms. There are eight shorter (2.78 Å) and six longer (3.20 Å) Na–Mo bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four equivalent Na and four equivalent Mo atoms to form a mixture of distorted corner, edge, and face-sharing MoNa4Mo4 tetrahedra. All Mo–Mo bond lengths are 2.78 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Mo atoms.
DOI: 10.17188/1315523
title: Materials Data on NaNb3 by Materials Project

description: NaNb3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are a spread of Na–Nb bond distances ranging from 2.91–3.40 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are a spread of Na–Nb bond distances ranging from 2.91–3.40 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to four Na and four Nb atoms to form a mixture of distorted face, edge, and corner-sharing NbNa4Nb4 tetrahedra. All Nb–Nb bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to six Na and eight equivalent Nb atoms. In the third Nb site, Nb is bonded in a 12-coordinate geometry to six Na and eight equivalent Nb atoms.
DOI: 10.17188/1315524
title: Materials Data on NpTcO3 by Materials Project

description: NpTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Np–O bond lengths are 2.81 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Tc3+ atoms.
DOI: 10.17188/1315525
title: Materials Data on La2MgTl by Materials Project

description: MgLa2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent La atoms. All Mg–La bond lengths are 3.44 Å. La is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All La–Tl bond lengths are 3.44 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1315526
title: Materials Data on Li3Dy by Materials Project

description: Li3Dy crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Dy atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Li–Li bond lengths. There are two shorter (3.26 Å) and two longer (3.27 Å) Li–Dy bond lengths. Dy is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing DyLi12 cuboctahedra.
DOI: 10.17188/1315529
title: Materials Data on Na3Bi by Materials Project

description: Na3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Bi4 tetrahedra. All Na–Na bond lengths are 3.34 Å. All Na–Bi bond lengths are 3.34 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Bi atoms. All Na–Bi bond lengths are 3.85 Å. Bi is bonded in a body-centered cubic geometry to fourteen Na atoms.