cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748704
title: Materials Data on CoSO8 by Materials Project

description: CoSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoSO8 clusters. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.71–1.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1748705
title: Materials Data on Ba2Tb2Co4O11 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: 10.17188/1748706
title: Materials Data on CaFeO3 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: 10.17188/1748707
title: Materials Data on Cu3Mo2(HO5)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: 10.17188/1748708
title: Materials Data on HfMg6BO7 by Materials Project

description: Mg6HfBO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Mg6HfBO7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent MgO5 trigonal bipyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 1.99–2.31 Å. In the second Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with eight MgO5 trigonal bipyramids and edges with four equivalent MgO6 octahedra. There are one shorter (2.04 Å) and four longer (2.10 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with six MgO5 trigonal bipyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. Hf is bonded in a 4-coordinate geometry to four equivalent O atoms. All Hf–O bond lengths are 2.13 Å. B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four equivalent OMg5B octahedra, a cornercorner with one OMg5 trigonal bipyramid, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one OMg5B octahedra, corners with eight OMg5 trigonal bipyramids, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg atoms to form a mixture of distorted edge and corner-sharing OMg5 square pyramids. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two equivalent Hf atoms. In the fifth O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with two equivalent OMg5 square pyramids, corners with six OMg5 trigonal bipyramids, edges with two equivalent OMg5B octahedra, and edges with four equivalent OMg5 trigonal bipyramids.
DOI: 10.17188/1748709
title: Materials Data on BaAl2(PO5)2 by Materials Project

description: BaAl2(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ba–O bond distances ranging from 2.88–3.34 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one AlO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent Al atoms.
DOI: 10.17188/1748711
title: Materials Data on V(CO3)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: 10.17188/1748712
title: Materials Data on Er7(AgTe)2 by Materials Project

description: Er7(AgTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ag and two equivalent Te atoms. Both Er–Ag bond lengths are 3.01 Å. Both Er–Te bond lengths are 3.10 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.24 Å) and one longer (3.28 Å) Er–Te bond lengths. In the third Er site, Er is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted edge, corner, and face-sharing ErAg2Te3 trigonal bipyramids. Both Er–Ag bond lengths are 2.97 Å. There are one shorter (3.08 Å) and two longer (3.15 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ag and one Te atom. There are two shorter (2.91 Å) and one longer (3.18 Å) Er–Ag bond lengths. The Er–Te bond length is 3.13 Å. Ag is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded to seven Er atoms to form distorted edge-sharing TeEr7 pentagonal bipyramids.
DOI: 10.17188/1748713
title: Materials Data on Ca4IrN4 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: 10.17188/1748714
title: Materials Data on Li2Fe2(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: 10.17188/1748715
title: Materials Data on Fe5(GeN3)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: 10.17188/1748716
title: Materials Data on Ca2CuSO2 by Materials Project

description: Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to one S2- and four equivalent O2- atoms. The Ca–S bond length is 2.93 Å. All Ca–O bond lengths are 2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.74 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Cu2+ atoms to form SCa2Cu4 octahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with eight equivalent OCa4 tetrahedra, and edges with four equivalent SCa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with four equivalent OCa4 tetrahedra, and edges with four equivalent OCa4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.17188/1748718
title: Materials Data on Li6MnCrP2(CO7)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: 10.17188/1748719
title: Materials Data on Mg2Cr3InS8 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: 10.17188/1748720
title: Materials Data on Li7Mn5O12 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: 10.17188/1748721
title: Materials Data on CaC4 by Materials Project

description: CaC4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pn-3m space group. The structure is zero-dimensional and consists of two CaC4 clusters. Ca2+ is bonded in a tetrahedral geometry to four equivalent C+0.50- atoms. All Ca–C bond lengths are 2.47 Å. C+0.50- is bonded in a single-bond geometry to one Ca2+ atom.
DOI: 10.17188/1748722
title: Materials Data on Li2Fe5O5F7 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: 10.17188/1748723
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.95–3.01 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1748724
title: Materials Data on Tm3(P3Pd10)2 by Materials Project

description: Tm3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to sixteen Pd atoms to form distorted TmPd16 tetrahedra that share edges with six equivalent TmPd16 tetrahedra and faces with four equivalent TmPd12 cuboctahedra. There are four shorter (2.83 Å) and twelve longer (3.34 Å) Tm–Pd bond lengths. In the second Tm site, Tm is bonded to twelve equivalent Pd atoms to form distorted face-sharing TmPd12 cuboctahedra. All Tm–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Tm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.03 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Tm, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.98 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1748725
title: Materials Data on Sm2MgPtO6 by Materials Project

description: MgSm2PtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.07 Å) and four longer (2.09 Å) Mg–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Sm3+, and one Pt4+ atom to form distorted corner-sharing OSm2MgPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Pt4+ atom.
DOI: 10.17188/1748727
title: Materials Data on Li2Fe2C4Cl2O13 by Materials Project

description: Li2Fe2C4O13Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Fe is bonded to five O and one Cl atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. The Fe–Cl bond length is 2.26 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li and one O atom. The O–O bond length is 1.94 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. Cl is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1748728
title: Materials Data on CdNF3 by Materials Project

description: CdNF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are two shorter (2.16 Å) and four longer (2.37 Å) Cd–F bond lengths. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one N1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1748729
title: Materials Data on Y2ZnGa by Materials Project

description: Y2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Y–Zn bond lengths are 3.10 Å. All Y–Ga bond lengths are 3.10 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1748730
title: Materials Data on MgH6CO6 by Materials Project

description: MgCH6O6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MgCH6O6 ribbons oriented in the (0, 1, 0) direction. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.
DOI: 10.17188/1748731
title: Materials Data on TiS2 by Materials Project

description: TiS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to eleven S2- atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.94 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to six equivalent Ti4+ and eight S2- atoms. There are two shorter (2.49 Å) and six longer (2.94 Å) S–S bond lengths. In the second S2- site, S2- is bonded to five equivalent Ti4+ and six equivalent S2- atoms to form a mixture of face and corner-sharing STi5S6 trigonal bipyramids.
DOI: 10.17188/1748733
title: Materials Data on Ca2Mn2(SiO4)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: 10.17188/1748734
title: Materials Data on MnIn3 by Materials Project

description: MnIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve In atoms to form MnIn12 cuboctahedra that share corners with four equivalent MnIn12 cuboctahedra, corners with eight equivalent InMn4In8 cuboctahedra, edges with eight equivalent MnIn12 cuboctahedra, edges with sixteen equivalent InMn4In8 cuboctahedra, faces with four equivalent MnIn12 cuboctahedra, and faces with fourteen InMn4In8 cuboctahedra. There are four shorter (3.07 Å) and eight longer (3.21 Å) Mn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Mn and eight In atoms to form InMn4In8 cuboctahedra that share corners with twelve equivalent InMn4In8 cuboctahedra, edges with eight equivalent MnIn12 cuboctahedra, edges with sixteen InMn4In8 cuboctahedra, faces with four equivalent MnIn12 cuboctahedra, and faces with fourteen InMn4In8 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.21 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Mn and eight equivalent In atoms to form distorted InMn4In8 cuboctahedra that share corners with four equivalent InMn4In8 cuboctahedra, corners with eight equivalent MnIn12 cuboctahedra, edges with twenty-four InMn4In8 cuboctahedra, faces with six equivalent MnIn12 cuboctahedra, and faces with twelve InMn4In8 cuboctahedra.