cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742820
title: Materials Data on Er3(CuSn)4 by Materials Project

description: Er3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six Sn atoms to form distorted edge-sharing ErSn6 octahedra. There are four shorter (3.03 Å) and two longer (3.17 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.15 Å) and two longer (3.20 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.26 Å) Er–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Er, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Er and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.81 Å.
DOI: 10.17188/1742821
title: Materials Data on Na2PtF6 by Materials Project

description: Na2PtF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent PtF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one PtF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Na–F bond distances ranging from 2.31–2.44 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent PtF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent PtF6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–F bond distances ranging from 2.24–2.36 Å. There are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pt–F bond lengths are 1.97 Å. In the second Pt4+ site, Pt4+ is bonded to six F1- atoms to form PtF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is three shorter (1.97 Å) and three longer (1.98 Å) Pt–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pt4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pt4+ atom.
DOI: 10.17188/1742822
title: Materials Data on SiNi3Mo2 by Materials Project

description: Mo2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to four equivalent Mo, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.81 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are three shorter (2.72 Å) and six longer (2.76 Å) Mo–Ni bond lengths. All Mo–Si bond lengths are 2.78 Å. Ni is bonded to six equivalent Mo, four equivalent Ni, and two equivalent Si atoms to form NiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiNi6Mo6 cuboctahedra, corners with fourteen equivalent NiSi2Ni4Mo6 cuboctahedra, edges with six equivalent NiSi2Ni4Mo6 cuboctahedra, faces with six equivalent SiNi6Mo6 cuboctahedra, and faces with twelve equivalent NiSi2Ni4Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. Si is bonded to six equivalent Mo and six equivalent Ni atoms to form SiNi6Mo6 cuboctahedra that share corners with twelve equivalent NiSi2Ni4Mo6 cuboctahedra, edges with six equivalent SiNi6Mo6 cuboctahedra, faces with two equivalent SiNi6Mo6 cuboctahedra, and faces with eighteen equivalent NiSi2Ni4Mo6 cuboctahedra.
DOI: 10.17188/1742823
title: Materials Data on CoPd3 by Materials Project

description: Pd3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded to twelve equivalent Pd atoms to form CoPd12 cuboctahedra that share corners with six equivalent CoPd12 cuboctahedra, corners with twelve equivalent PdCo4Pd8 cuboctahedra, edges with eighteen equivalent PdCo4Pd8 cuboctahedra, faces with eight equivalent CoPd12 cuboctahedra, and faces with twelve equivalent PdCo4Pd8 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.75 Å) Co–Pd bond lengths. Pd is bonded to four equivalent Co and eight equivalent Pd atoms to form distorted PdCo4Pd8 cuboctahedra that share corners with four equivalent CoPd12 cuboctahedra, corners with fourteen equivalent PdCo4Pd8 cuboctahedra, edges with six equivalent CoPd12 cuboctahedra, edges with twelve equivalent PdCo4Pd8 cuboctahedra, faces with four equivalent CoPd12 cuboctahedra, and faces with sixteen equivalent PdCo4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.70–2.80 Å.
DOI: 10.17188/1742824
title: Materials Data on ErB12 by Materials Project

description: ErB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Er–B bond lengths are 2.78 Å. B is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent B atoms. There is one shorter (1.72 Å) and four longer (1.79 Å) B–B bond length.
DOI: 10.17188/1742825
title: Materials Data on Li3(CoO2)4 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: 10.17188/1742826
title: Materials Data on Ca3(RhN2)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: 10.17188/1742827
title: Materials Data on ThCoH4 by Materials Project

description: ThCoH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to thirteen H atoms. There are a spread of Th–H bond distances ranging from 2.38–2.75 Å. Co is bonded to six H atoms to form corner-sharing CoH6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.65 Å) and two longer (1.94 Å) Co–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Th and two equivalent Co atoms to form a mixture of edge and corner-sharing HTh3Co2 trigonal bipyramids. In the second H site, H is bonded in a distorted single-bond geometry to three equivalent Th and one Co atom. In the third H site, H is bonded in a linear geometry to four equivalent Th and two equivalent Co atoms.
DOI: 10.17188/1742828
title: Materials Data on YMg6C by Materials Project

description: Mg6YC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.29 Å. The Mg–Y bond length is 3.29 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms. There are four shorter (3.01 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.14 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Y is bonded in a distorted linear geometry to four Mg and two equivalent C atoms. Both Y–C bond lengths are 2.39 Å. C is bonded in a rectangular see-saw-like geometry to two equivalent Mg and two equivalent Y atoms.
DOI: 10.17188/1742829
title: Materials Data on LiVO2F 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: 10.17188/1742830
title: Materials Data on Cs2LiTaCl6 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: 10.17188/1742831
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with eight MgLi5Mg7 cuboctahedra, edges with ten equivalent LiLi2Mg10 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgLi5Mg7 cuboctahedra. Both Li–Li bond lengths are 3.10 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.18 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. In the second Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. In the third Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are two shorter (3.10 Å) and one longer (3.20 Å) Mg–Mg bond lengths.
DOI: 10.17188/1742832
title: Materials Data on Pr(Mo3Se4)2 by Materials Project

description: Pr(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.91 Å) and six longer (3.18 Å) Pr–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Pr3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1742833
title: Materials Data on KCoH6(N3O4)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: 10.17188/1742834
title: Materials Data on GaFeO3 by Materials Project

description: GaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent GaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.91 Å. Ga3+ is bonded to twelve equivalent O2- atoms to form GaO12 cuboctahedra that share corners with twelve equivalent GaO12 cuboctahedra, faces with six equivalent GaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ga–O bond lengths are 2.69 Å. O2- is bonded in a linear geometry to two equivalent Fe3+ and four equivalent Ga3+ atoms.
DOI: 10.17188/1742835
title: Materials Data on Sr2LiO12 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: 10.17188/1742836
title: Materials Data on Tb6CoTe2 by Materials Project

description: Tb6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Tb–Co bond length is 3.42 Å. All Tb–Te bond lengths are 3.24 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Tb–Co bond lengths are 2.80 Å. Both Tb–Te bond lengths are 3.31 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Te is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1742837
title: Materials Data on CaTiCr(PO4)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: 10.17188/1742839
title: Materials Data on Fe3(O2F)2 by Materials Project

description: Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. Both Fe–F bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1742840
title: Materials Data on Na3NbAs2O9 by Materials Project

description: Na3NbO(AsO4)2 crystallizes in the monoclinic P2_1/c 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 2.30–2.85 Å. In the second 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 2.29–2.93 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.36 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb5+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nb5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Nb5+ atom.
DOI: 10.17188/1742841
title: Materials Data on Ti13Al9Co8 by Materials Project

description: Ti13Co8Al9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted single-bond geometry to two Ti, three Co, and two equivalent Al atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are one shorter (2.41 Å) and two longer (3.05 Å) Ti–Co bond lengths. Both Ti–Al bond lengths are 2.92 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti, three Co, and three Al atoms. Both Ti–Ti bond lengths are 2.96 Å. There are one shorter (2.44 Å) and two longer (2.99 Å) Ti–Co bond lengths. There are a spread of Ti–Al bond distances ranging from 2.79–3.02 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to three equivalent Ti, four Co, and six Al atoms. There are one shorter (2.52 Å) and three longer (2.61 Å) Ti–Co bond lengths. There are three shorter (2.71 Å) and three longer (2.86 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to three Ti, four Co, and six Al atoms. There are a spread of Ti–Co bond distances ranging from 2.48–2.64 Å. There are a spread of Ti–Al bond distances ranging from 2.71–2.85 Å. In the fifth Ti site, Ti is bonded in a distorted trigonal planar geometry to three Co and four Al atoms. There are two shorter (2.46 Å) and one longer (2.47 Å) Ti–Co bond lengths. There are three shorter (2.76 Å) and one longer (2.91 Å) Ti–Al bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to seven Ti and five Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.66 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four Ti and four Al atoms. There are two shorter (2.43 Å) and two longer (2.65 Å) Co–Al bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Ti and four Al atoms. All Co–Al bond lengths are 2.45 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six Ti atoms. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Ti and three Co atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to nine Ti and four Co atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to eight Ti, four Co, and one Al atom. The Al–Al bond length is 2.68 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to six Ti, three equivalent Co, and three equivalent Al atoms.
DOI: 10.17188/1742842
title: Materials Data on Tb3Eu by Materials Project

description: Tb3Eu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to eight equivalent Tb and four equivalent Eu atoms to form TbTb8Eu4 cuboctahedra that share corners with twelve equivalent TbTb8Eu4 cuboctahedra, edges with eight equivalent EuTb12 cuboctahedra, edges with sixteen equivalent TbTb8Eu4 cuboctahedra, faces with four equivalent EuTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Eu4 cuboctahedra. All Tb–Tb bond lengths are 3.59 Å. All Tb–Eu bond lengths are 3.59 Å. Eu is bonded to twelve equivalent Tb atoms to form EuTb12 cuboctahedra that share corners with twelve equivalent EuTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Eu4 cuboctahedra, faces with six equivalent EuTb12 cuboctahedra, and faces with twelve equivalent TbTb8Eu4 cuboctahedra.
DOI: 10.17188/1742843
title: Materials Data on DyHoZn2 by Materials Project

description: HoDyZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.06 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.06 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.