cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723168
title: Materials Data on MnO2 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: 10.17188/1723170
title: Materials Data on CsK2Mn3P4ClO14 by Materials Project

description: CsK2Mn3P4O14Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.72 Å. Both Cs–Cl bond lengths are 3.87 Å. K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.75–3.24 Å. The K–Cl bond length is 3.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent Cl1- atoms to form MnCl2O4 octahedra that share corners with two equivalent MnCl2O4 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.18 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Mn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn2+, and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1723171
title: Materials Data on PmMgO3 by Materials Project

description: MgPmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.95 Å. Pm is bonded to twelve equivalent O atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Pm–O bond lengths are 2.75 Å. O is bonded in a distorted linear geometry to two equivalent Mg and four equivalent Pm atoms.
DOI: 10.17188/1723172
title: Materials Data on Eu2Al3Ga by Materials Project

description: Eu2GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to three equivalent Ga and nine equivalent Al atoms. All Eu–Ga bond lengths are 3.32 Å. There are six shorter (3.34 Å) and three longer (3.36 Å) Eu–Al bond lengths. Ga is bonded to six equivalent Eu and six equivalent Al atoms to form GaEu6Al6 cuboctahedra that share corners with six equivalent GaEu6Al6 cuboctahedra, corners with twelve equivalent AlEu6Al4Ga2 cuboctahedra, edges with six equivalent GaEu6Al6 cuboctahedra, and faces with eighteen equivalent AlEu6Al4Ga2 cuboctahedra. All Ga–Al bond lengths are 2.86 Å. Al is bonded to six equivalent Eu, two equivalent Ga, and four equivalent Al atoms to form AlEu6Al4Ga2 cuboctahedra that share corners with four equivalent GaEu6Al6 cuboctahedra, corners with fourteen equivalent AlEu6Al4Ga2 cuboctahedra, edges with six equivalent AlEu6Al4Ga2 cuboctahedra, faces with six equivalent GaEu6Al6 cuboctahedra, and faces with twelve equivalent AlEu6Al4Ga2 cuboctahedra. All Al–Al bond lengths are 2.83 Å.
DOI: 10.17188/1723173
title: Materials Data on Li2FeP2O7 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: 10.17188/1723174
title: Materials Data on LiMnCo3O8 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: 10.17188/1723175
title: Materials Data on Co5Te6 by Materials Project

description: Co5Te6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.58 Å) and three longer (2.62 Å) Co–Te bond lengths. In the second Co+2.40+ site, Co+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Te bond lengths are 2.60 Å. In the third Co+2.40+ site, Co+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.61 Å) and three longer (2.65 Å) Co–Te bond lengths. Te2- is bonded in a 5-coordinate geometry to five Co+2.40+ atoms.
DOI: 10.17188/1723177
title: Materials Data on La2(PRh)3 by Materials Project

description: La2(RhP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(RhP)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Rh and one P atom. The La–Rh bond length is 2.17 Å. The La–P bond length is 2.80 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one La and one P atom. The Rh–P bond length is 2.32 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent P atoms. Both Rh–P bond lengths are 2.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one La and one Rh atom. In the second P site, P is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1723178
title: Materials Data on DyMn2SiGe by Materials Project

description: DyMn2GeSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Mn, four equivalent Ge, and four equivalent Si atoms. There are four shorter (3.23 Å) and four longer (3.34 Å) Dy–Mn bond lengths. All Dy–Ge bond lengths are 3.04 Å. All Dy–Si bond lengths are 3.05 Å. Mn is bonded to four equivalent Dy, two equivalent Ge, and two equivalent Si atoms to form a mixture of corner, edge, and face-sharing MnDy4Si2Ge2 tetrahedra. Both Mn–Ge bond lengths are 2.44 Å. Both Mn–Si bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Mn, and one Si atom. The Ge–Si bond length is 2.53 Å. Si is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Mn, and one Ge atom.
DOI: 10.17188/1723179
title: Materials Data on WO3 by Materials Project

description: WO3 is High-temperature superconductor-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. There is one shorter (1.86 Å) and one longer (2.02 Å) O–W bond length. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1723180
title: Materials Data on Tb3TlSe6 by Materials Project

description: TbTb2TlSe4(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four selenium molecules; two terbium molecules; and one Tb2TlSe4 sheet oriented in the (0, 0, 1) direction. In the Tb2TlSe4 sheet, Tb+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Tb–Se bond lengths are 2.59 Å. Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Tl–Se bond lengths are 3.26 Å. Se2- is bonded in a distorted linear geometry to one Tb+3.67+ and one Tl1+ atom.
DOI: 10.17188/1723181
title: Materials Data on CaSnAu by Materials Project

description: CaAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) Ca–Au bond lengths. There are four shorter (3.30 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are two shorter (3.24 Å) and four longer (3.35 Å) Ca–Au bond lengths. There are two shorter (3.42 Å) and four longer (3.43 Å) Ca–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Sn atoms. The Au–Au bond length is 3.28 Å. There are two shorter (2.79 Å) and one longer (2.80 Å) Au–Sn bond lengths. Sn is bonded in a 3-coordinate geometry to six Ca, three equivalent Au, and one Sn atom. The Sn–Sn bond length is 3.03 Å.
DOI: 10.17188/1723182
title: Materials Data on Sc6Al16Ni7 by Materials Project

description: Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ni and eight Al atoms. All Sc–Ni bond lengths are 3.09 Å. There are four shorter (2.86 Å) and four longer (3.02 Å) Sc–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.66 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three equivalent Ni, and six Al atoms. There are three shorter (2.71 Å) and three longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc, four Ni, and six Al atoms. All Al–Al bond lengths are 2.88 Å.
DOI: 10.17188/1723183
title: Materials Data on BaLa(FeO3)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: 10.17188/1723184
title: Materials Data on Tm5BiPd2 by Materials Project

description: Tm5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted corner-sharing TmBi2Pd4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pd bond lengths are 2.97 Å. Both Tm–Bi bond lengths are 3.46 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Bi atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Bi bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.
DOI: 10.17188/1723186
title: Materials Data on LaCoO3 by Materials Project

description: LaCoO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four lantano molecules; and two CoO ribbons oriented in the (0, 0, 1) direction. In each CoO ribbon, Co3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.75 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Co3+ atoms.
DOI: 10.17188/1723187
title: Materials Data on Rb3SbF6 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: 10.17188/1723188
title: Materials Data on Nd2H13Cl3O20 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: 10.17188/1723189
title: Materials Data on Na3Cl2 by Materials Project

description: Na3Cl2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Na3Cl2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.05 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Cl atoms. All Na–Cl bond lengths are 3.00 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.
DOI: 10.17188/1723190
title: Materials Data on V(PO3)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: 10.17188/1723191
title: Materials Data on Er6InCo2 by Materials Project

description: Er6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.88 Å) and one longer (3.22 Å) Er–Co bond lengths. There are one shorter (3.21 Å) and one longer (3.56 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.71 Å) and two longer (2.84 Å) Er–Co bond lengths. The Er–In bond length is 3.36 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.77 Å) and one longer (3.14 Å) Er–Co bond lengths. There are one shorter (3.04 Å) and one longer (3.32 Å) Er–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.23 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.35 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Er atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Er atoms.
DOI: 10.17188/1723193
title: Materials Data on Mg16Al12Rh by Materials Project

description: Mg16RhAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.35 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Rh, and twelve Al atoms. The Mg–Rh bond length is 2.59 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.34 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, one Rh, and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. The Mg–Rh bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Mg–Mg bond lengths. There are three shorter (3.03 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.88–3.07 Å. Rh is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Rh–Al bond lengths are 2.76 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Rh, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Al–Al bond lengths.
DOI: 10.17188/1723194
title: Materials Data on Na2PrGeO5 by Materials Project

description: Na2PrGeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.14 Å. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.62 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+, one Pr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four equivalent Na1+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1723195
title: Materials Data on Li2FeP2O7 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: 10.17188/1723196
title: Materials Data on Cd3S3O20 by Materials Project

description: (CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.
DOI: 10.17188/1723197
title: Materials Data on Mn3TeO8 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