cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207556
title: Materials Data on Ti2SnC by Materials Project

description: Ti2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Sn and three equivalent C atoms. All Ti–Sn bond lengths are 2.97 Å. All Ti–C bond lengths are 2.15 Å. Sn is bonded to six equivalent Ti atoms to form distorted SnTi6 cuboctahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent SnTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 21°. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent SnTi6 cuboctahedra, edges with six equivalent SnTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra.
DOI: 10.17188/1207557
title: Materials Data on Mg(AlS2)2 by Materials Project

description: MgAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with four equivalent AlS6 octahedra, corners with four equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mg–S bond distances ranging from 2.60–2.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS6 octahedra, corners with four equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with two equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are three shorter (2.25 Å) and one longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent AlS4 tetrahedra, edges with two equivalent MgS6 octahedra, edges with two equivalent AlS6 octahedra, and edges with two equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.45 Å) and two longer (2.46 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing SMgAl3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Al3+ atoms.
DOI: 10.17188/1207558
title: Materials Data on NaBH4 by Materials Project

description: NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.46–2.59 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.
DOI: 10.17188/1207559
title: Materials Data on Sr(ErS2)2 by Materials Project

description: Sr(ErS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.90 Å) and four longer (3.12 Å) Sr–S bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.16 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Er3+ atoms.
DOI: 10.17188/1207560
title: Materials Data on Gd2MgS4 by Materials Project

description: MgGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.61 Å) and four longer (3.17 Å) Mg–S bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.72–3.14 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1207561
title: Materials Data on Ba2CuF6 by Materials Project

description: Ba2CuF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.08 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1207562
title: Materials Data on ErPb3 by Materials Project

description: ErPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pb atoms to form a mixture of face and corner-sharing ErPb12 cuboctahedra. All Er–Pb bond lengths are 3.45 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Er atoms.
DOI: 10.17188/1207564
title: Materials Data on Ga2CoO4 by Materials Project

description: CoGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Co2+ and two Ga3+ atoms.
DOI: 10.17188/1207565
title: Materials Data on Sm5AgSe8 by Materials Project

description: Sm5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.26 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.94 Å) and four longer (3.16 Å) Sm–Se bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.91 Å) and four longer (3.31 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ag1+ atom.
DOI: 10.17188/1207566
title: Materials Data on Y7ReO14 by Materials Project

description: Y7ReO14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.50–2.53 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.27 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.70 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent ReO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.75 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent YO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.87 Å) and two longer (1.92 Å) Re–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OY3Re tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ and one Re7+ atom.
DOI: 10.17188/1207567
title: Materials Data on BaZnF4 by Materials Project

description: BaZnF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.09 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Zn–F bond distances ranging from 2.01–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom.
DOI: 10.17188/1207568
title: Materials Data on Mg(TiS2)4 by Materials Project

description: Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–S bond lengths are 2.53 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–S bond lengths are 2.44 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.45 Å) and four longer (2.47 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1207569
title: Materials Data on HfNbB4 by Materials Project

description: HfNbB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent B+1.50- atoms to form HfB12 cuboctahedra that share edges with four equivalent NbB12 cuboctahedra, edges with eight equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Hf–B bond lengths are 2.48 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with four equivalent HfB12 cuboctahedra, edges with eight equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.49 Å) Nb–B bond lengths. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Hf4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–B bond length.
DOI: 10.17188/1207571
title: Materials Data on Sm(SiRh)2 by Materials Project

description: Sm(RhSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.15 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1207572
title: Materials Data on Ho2Sn2O7 by Materials Project

description: Ho2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.27 Å) and six longer (2.50 Å) Ho–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Sn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with sixteen OHo4 tetrahedra and edges with six equivalent OHo2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Sn2 tetrahedra.
DOI: 10.17188/1207573
title: Materials Data on CaTa2O6 by Materials Project

description: CaTa2O6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1207574
title: Materials Data on Mn2FeO4 by Materials Project

description: FeMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.04 Å) and two longer (2.07 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (1.97 Å) and four longer (2.12 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.00 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn+2.50+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe trigonal pyramids. In the second O2- site, O2- is bonded to two Mn+2.50+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids.
DOI: 10.17188/1207575
title: Materials Data on Zr2AlC by Materials Project

description: Zr2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Zr–Al bond lengths are 3.06 Å. All Zr–C bond lengths are 2.30 Å. Al is bonded in a 6-coordinate geometry to six equivalent Zr atoms. C is bonded to six equivalent Zr atoms to form edge-sharing CZr6 octahedra.
DOI: 10.17188/1207576
title: Materials Data on Li3GaN2 by Materials Project

description: Li3GaN2 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, edges with two equivalent GaN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.17 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There is one shorter (1.98 Å) and three longer (2.01 Å) Ga–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1207578
title: Materials Data on NaBO2 by Materials Project

description: NaBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1207579
title: Materials Data on SiPd by Materials Project

description: PdSi is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PdSi6 pentagonal pyramids. There are a spread of Pd–Si bond distances ranging from 2.46–2.60 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pd4+ atoms.
DOI: 10.17188/1207580
title: Materials Data on Sm2Cr2Fe15 by Materials Project

description: Sm2Cr2Fe15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 2.97–3.28 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.63–2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-three FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with twenty FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-two FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with eighteen FeSm3CrFe8 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-four FeSm2Cr2Fe8 cuboctahedra, edges with five FeSm2Cr2Fe8 cuboctahedra, and faces with twenty-one FeSm3CrFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å.
DOI: 10.17188/1207581
title: Materials Data on Nd2SmS4 by Materials Project

description: SmNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.03 Å) Sm–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.05 Å. S2- is bonded to two equivalent Sm2+ and four equivalent Nd3+ atoms to form a mixture of distorted edge, face, and corner-sharing SNd4Sm2 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1207582
title: Materials Data on EuTl2Pd by Materials Project

description: EuPdTl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 3-coordinate geometry to three equivalent Pd and ten equivalent Tl atoms. There are one shorter (3.20 Å) and two longer (3.21 Å) Eu–Pd bond lengths. There are a spread of Eu–Tl bond distances ranging from 3.47–3.67 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Tl atoms. There are four shorter (2.91 Å) and two longer (2.96 Å) Pd–Tl bond lengths. Tl is bonded in a 3-coordinate geometry to five equivalent Eu and three equivalent Pd atoms.
DOI: 10.17188/1207584
title: Materials Data on Tb(CoB)2 by Materials Project

description: TbCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Tb–B bond lengths are 2.90 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Tb3+ and four equivalent Co+1.50+ atoms.