cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711652
title: Materials Data on PuTh by Materials Project

description: PuTh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Th atoms to form PuPu6Th6 cuboctahedra that share corners with twelve PuPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve equivalent ThPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with twelve equivalent ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to six Pu and six equivalent Th atoms to form ThPu6Th6 cuboctahedra that share corners with twelve ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve ThPu6Th6 cuboctahedra, faces with six equivalent ThPu6Th6 cuboctahedra, and faces with twelve PuPu6Th6 cuboctahedra. All Th–Th bond lengths are 3.49 Å. In the second Th site, Th is bonded to six Pu and ten equivalent Th atoms to form ThPu6Th10 cuboctahedra that share corners with ten PuPu6Th6 cuboctahedra, corners with twelve ThPu6Th6 cuboctahedra, edges with eight PuPu6Th6 cuboctahedra, edges with sixteen ThPu6Th6 cuboctahedra, faces with sixteen equivalent ThPu6Th10 cuboctahedra, and faces with eighteen PuPu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.49–6.98 Å.
DOI: 10.17188/1711653
title: Materials Data on Li7Mn(O2F)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: 10.17188/1711654
title: Materials Data on CaTmPd2 by Materials Project

description: CaTmPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.02 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tm–Pd bond lengths are 3.02 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tm atoms.
DOI: 10.17188/1711656
title: Materials Data on Co4TeO8 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: 10.17188/1711657
title: Materials Data on Cs2TlInI6 by Materials Project

description: Cs2TlInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.46 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.34 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.96 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one In3+ atom.
DOI: 10.17188/1711658
title: Materials Data on PrAg(WO4)2 by Materials Project

description: PrAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.23 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1711659
title: Materials Data on LaPbNO5 by Materials Project

description: LaPbNO5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two LaPbNO5 sheets oriented in the (1, 0, 0) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.87 Å. Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.54 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLa2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N5+ atom.
DOI: 10.17188/1711660
title: Materials Data on Cs4Co3F10 by Materials Project

description: Cs4Co3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.95–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.61 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form face-sharing CoF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form a mixture of corner and face-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–F bond distances ranging from 1.97–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Cs1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1711661
title: Materials Data on BaCd(ClO)4 by Materials Project

description: BaCd(OCl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two O and six Cl atoms. There are one shorter (3.36 Å) and one longer (3.40 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.05–3.78 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 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 bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted water-like geometry to two equivalent Ba and one Cd atom. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one Cd atom.
DOI: 10.17188/1711662
title: Materials Data on Tl3BiS6 by Materials Project

description: TlTl2BiS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two thallium molecules; and one Tl2BiS4 sheet oriented in the (0, 0, 1) direction. In the Tl2BiS4 sheet, Tl3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Tl–S bond lengths are 2.54 Å. Bi3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.62 Å. S2- is bonded in a linear geometry to one Tl3+ and one Bi3+ atom.
DOI: 10.17188/1711663
title: Materials Data on Li4Mn3(CoO4)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: 10.17188/1711664
title: Materials Data on Li4TiCo5O12 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: 10.17188/1711666
title: Materials Data on LiVO2 by Materials Project

description: LiVO2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one LiVO2 ribbon oriented in the (0, 0, 1) direction. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.79 Å. V3+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.74 Å. O2- is bonded in a linear geometry to one Li1+ and one V3+ atom.
DOI: 10.17188/1711667
title: Materials Data on Ba3Cr2MoO9 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: 10.17188/1711668
title: Materials Data on CoNiSb6 by Materials Project

description: CoNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Sb+0.67- atoms to form CoSb6 octahedra that share corners with two equivalent CoSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. Ni2+ is bonded to six Sb+0.67- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom. In the fourth Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom.
DOI: 10.17188/1711669
title: Materials Data on YHfAu2 by Materials Project

description: YHfAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YHfAu2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.75 Å. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.67 Å. Au is bonded in a linear geometry to one Y and one Hf atom.
DOI: 10.17188/1711670
title: Materials Data on Li2(CoO2)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: 10.17188/1711671
title: Materials Data on LiCrP2O7 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: 10.17188/1711672
title: Materials Data on Ca2Mn2V3AgO12 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: 10.17188/1711673
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are two shorter (2.05 Å) and four longer (2.14 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom.
DOI: 10.17188/1711674
title: Materials Data on Sn5W8O23 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: 10.17188/1711675
title: Materials Data on Na2Fe2F7 by Materials Project

description: Na2Fe2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Na–F bond distances ranging from 2.29–2.92 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.53 Å) and four longer (2.84 Å) Na–F bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are two shorter (2.02 Å) and four longer (2.10 Å) Fe–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1711676
title: Materials Data on Rb2MnHgF6 by Materials Project

description: Rb2MnHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent MnF6 octahedra, and faces with four equivalent HgF6 octahedra. All Rb–F bond lengths are 3.15 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.08 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.38 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Mn2+, and one Hg2+ atom.
DOI: 10.17188/1711677
title: Materials Data on Sr3TaN3 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: 10.17188/1711678
title: Materials Data on Na2LiAsF6 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: 10.17188/1711679
title: Materials Data on K3TcC4(N2O)2 by Materials Project

description: K3TcC4(N2O)2 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four N3- and two equivalent O2- atoms to form KN4O2 octahedra that share corners with two equivalent TcC4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.92 Å) and two longer (2.98 Å) K–N bond lengths. Both K–O bond lengths are 2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) K–N bond lengths. Both K–O bond lengths are 2.90 Å. Tc3- is bonded to four C4+ and two equivalent O2- atoms to form TcC4O2 octahedra that share corners with two equivalent KN4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. All Tc–C bond lengths are 2.13 Å. Both Tc–O bond lengths are 1.79 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one Tc3- atom.
DOI: 10.17188/1711680
title: Materials Data on GdSI by Materials Project

description: GdSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to two equivalent S2- and four equivalent I1- atoms. Both Gd–S bond lengths are 2.54 Å. There are two shorter (3.36 Å) and two longer (3.37 Å) Gd–I bond lengths. S2- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. I1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.