cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685223
title: Materials Data on MoPRu by Materials Project

description: MoRuP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mo is bonded in a 1-coordinate geometry to six equivalent Ru and five P atoms. There are two shorter (2.81 Å) and four longer (2.91 Å) Mo–Ru bond lengths. There are one shorter (2.47 Å) and four longer (2.68 Å) Mo–P bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Mo, two equivalent Ru, and four P atoms. Both Ru–Ru bond lengths are 2.75 Å. There are two shorter (2.28 Å) and two longer (2.51 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Mo and three equivalent Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Mo and six equivalent Ru atoms.
DOI: 10.17188/1685224
title: Materials Data on H5CN3 by Materials Project

description: CN2HNH4 is alpha Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four cyanamide molecules.
DOI: 10.17188/1685225
title: Materials Data on Na2Nb3O6 by Materials Project

description: Na2Nb3O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.31 Å. Nb+3.33+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.06–2.30 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three equivalent Nb+3.33+ atoms.
DOI: 10.17188/1685226
title: Materials Data on C6IF7 by Materials Project

description: (CF)5CIF2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of forty fluoromethane molecules; four CIF2 clusters; and two CIF2 ribbons oriented in the (1, 0, 0) direction. In each CIF2 cluster, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 2-coordinate geometry to one C+1.33+ and two F1- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In each CIF2 ribbon, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 4-coordinate geometry to one C+1.33+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent I1- atoms.
DOI: 10.17188/1685227
title: Materials Data on NaCd2Ag by Materials Project

description: NaAgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAgCd2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Cd atoms. Both Na–Cd bond lengths are 3.07 Å. Ag is bonded in a linear geometry to two equivalent Cd atoms. Both Ag–Cd bond lengths are 2.79 Å. Cd is bonded in a linear geometry to one Na and one Ag atom.
DOI: 10.17188/1685229
title: Materials Data on Mn2Al3 by Materials Project

description: Mn2Al3 is beta-derived structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mn is bonded to three equivalent Mn and nine equivalent Al atoms to form MnMn3Al9 cuboctahedra that share corners with twelve equivalent AlMn6Al6 cuboctahedra, corners with fifteen equivalent MnMn3Al9 cuboctahedra, edges with six equivalent AlMn6Al6 cuboctahedra, faces with ten equivalent MnMn3Al9 cuboctahedra, and faces with fifteen equivalent AlMn6Al6 cuboctahedra. All Mn–Mn bond lengths are 2.36 Å. There are a spread of Mn–Al bond distances ranging from 2.61–2.73 Å. Al is bonded to six equivalent Mn and six equivalent Al atoms to form distorted AlMn6Al6 cuboctahedra that share corners with eight equivalent MnMn3Al9 cuboctahedra, corners with ten equivalent AlMn6Al6 cuboctahedra, edges with four equivalent MnMn3Al9 cuboctahedra, edges with ten equivalent AlMn6Al6 cuboctahedra, faces with ten equivalent MnMn3Al9 cuboctahedra, and faces with fourteen equivalent AlMn6Al6 cuboctahedra. All Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1685231
title: Materials Data on Dy11In9Ni4 by Materials Project

description: Dy11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Dy–Ni bond lengths are 2.77 Å. There are a spread of Dy–In bond distances ranging from 3.13–3.41 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.25 Å) and four longer (3.40 Å) Dy–In bond lengths. In the third Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Dy–Ni bond lengths are 2.88 Å. There are two shorter (3.23 Å) and four longer (3.34 Å) Dy–In bond lengths. In the fourth Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Ni and six In atoms. All Dy–Ni bond lengths are 2.85 Å. There are two shorter (3.27 Å) and four longer (3.36 Å) Dy–In bond lengths. In the fifth Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.20 Å. Ni is bonded in a 6-coordinate geometry to six Dy and three In atoms. There are a spread of Ni–In bond distances ranging from 2.98–3.06 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Dy, one Ni, and one In atom. The In–In bond length is 3.05 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Dy, one Ni, and one In atom. The In–In bond length is 3.03 Å. In the third In site, In is bonded to eight Dy and four equivalent Ni atoms to form face-sharing InDy8Ni4 cuboctahedra.
DOI: 10.17188/1685232
title: Materials Data on Na2LiFeO4 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: 10.17188/1685233
title: Materials Data on Er2WO6 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: 10.17188/1685234
title: Materials Data on La2MgNbO6 by Materials Project

description: MgLa2NbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.00 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. All La–O bond lengths are 2.84 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to one Mg2+, four equivalent La3+, and one Nb4+ atom.
DOI: 10.17188/1685235
title: Materials Data on Na4ZrC8O19 by Materials Project

description: Na4ZrC8O19 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Zr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.32 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom.
DOI: 10.17188/1685236
title: Materials Data on LiFe2OF3 by Materials Project

description: LiFe2OF3 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with six FeO2F4 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. The Li–O bond length is 1.86 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four equivalent FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.04 Å. All Fe–F bond lengths are 2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve FeO2F4 octahedra and corners with six equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–F bond lengths. O2- is bonded to one Li1+ and three Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.
DOI: 10.17188/1685237
title: Materials Data on Hf2RePt by Materials Project

description: Hf2RePt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RePt ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Pt atom. The Hf–Re bond length is 2.32 Å. The Hf–Pt bond length is 2.56 Å. Re is bonded in a linear geometry to two equivalent Hf atoms. Pt is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1685238
title: Materials Data on Li2VO2F 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: 10.17188/1685239
title: Materials Data on LiZr2N3 by Materials Project

description: LiZr2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent LiN5 trigonal bipyramids, corners with six equivalent ZrN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent ZrN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.14–2.54 Å. Zr4+ is bonded to five N3- atoms to form ZrN5 trigonal bipyramids that share corners with three equivalent LiN5 trigonal bipyramids, corners with five equivalent ZrN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent ZrN5 trigonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.04–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NLi3Zr2 trigonal bipyramids. In the second N3- site, N3- is bonded to one Li1+ and four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NLiZr4 trigonal bipyramids.
DOI: 10.17188/1685241
title: Materials Data on YbAg(MoO4)2 by Materials Project

description: YbAg(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.49 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Ag1+ atom.
DOI: 10.17188/1685242
title: Materials Data on Rb2BiPWO8 by Materials Project

description: Rb2Bi(PO4)(WO4) crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.33 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one W6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Bi3+, and one P5+ atom.
DOI: 10.17188/1685243
title: Materials Data on CdI3N2 by Materials Project

description: CdI2IN2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four IN2 clusters and two CdI2 ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, N+0.50+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. I1- is bonded in a water-like geometry to two equivalent N+0.50+ atoms. In each CdI2 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are one shorter (2.76 Å) and two longer (3.16 Å) Cd–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to two Cd2+ atoms.
DOI: 10.17188/1685244
title: Materials Data on Ba3B3N5 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: 10.17188/1685245
title: Materials Data on Cr(PO3)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: 10.17188/1685246
title: Materials Data on LiMn2(BO3)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: 10.17188/1685247
title: Materials Data on ZnTeMoO6 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: 10.17188/1685248
title: Materials Data on Li2Cr2SiO6 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: 10.17188/1685249
title: Materials Data on Er3Ge3Ru2 by Materials Project

description: Er3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Er–Ru bond distances ranging from 3.09–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.98–3.13 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Er–Ru bond lengths are 3.22 Å. There are a spread of Er–Ge bond distances ranging from 2.92–3.31 Å. Ru is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ru atoms.
DOI: 10.17188/1685250
title: Materials Data on H4CSIN2 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: 10.17188/1685251
title: Materials Data on Mo2Rh by Materials Project

description: Mo2Rh is beta-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo and four equivalent Rh atoms to form distorted MoMo8Rh4 cuboctahedra that share corners with four equivalent RhMo8Rh4 cuboctahedra, corners with eight equivalent MoMo8Rh4 cuboctahedra, edges with twelve equivalent MoMo8Rh4 cuboctahedra, edges with twelve equivalent RhMo8Rh4 cuboctahedra, faces with five equivalent RhMo8Rh4 cuboctahedra, and faces with thirteen equivalent MoMo8Rh4 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.72–2.99 Å. There are two shorter (2.73 Å) and two longer (2.80 Å) Mo–Rh bond lengths. Rh is bonded to eight equivalent Mo and four equivalent Rh atoms to form RhMo8Rh4 cuboctahedra that share corners with four equivalent RhMo8Rh4 cuboctahedra, corners with eight equivalent MoMo8Rh4 cuboctahedra, edges with twenty-four equivalent MoMo8Rh4 cuboctahedra, faces with eight equivalent RhMo8Rh4 cuboctahedra, and faces with ten equivalent MoMo8Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.72 Å.