cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750056
title: Materials Data on Rh3(PbSe)2 by Materials Project

description: Rh3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded in a distorted linear geometry to four Pb and two equivalent Se atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Rh–Pb bond lengths. Both Rh–Se bond lengths are 2.45 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Rh and two equivalent Se atoms to form corner-sharing PbRh6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.14 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six equivalent Rh atoms. Se is bonded in a 4-coordinate geometry to three equivalent Rh and one Pb atom.
DOI: 10.17188/1750057
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1750058
title: Materials Data on In3Si6N11 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: 10.17188/1750059
title: Materials Data on Sr3CaSi8 by Materials Project

description: Sr3CaSi8 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Si1- atoms. There are a spread of Sr–Si bond distances ranging from 3.22–3.37 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight Si1- atoms. There are six shorter (3.21 Å) and two longer (3.35 Å) Ca–Si bond lengths. There are two inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 7-coordinate geometry to three equivalent Sr2+, one Ca2+, and three equivalent Si1- atoms. All Si–Si bond lengths are 2.40 Å. In the second Si1- site, Si1- is bonded in a 7-coordinate geometry to three equivalent Sr2+, one Ca2+, and three Si1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths.
DOI: 10.17188/1750061
title: Materials Data on CaNb2CuBrO7 by Materials Project

description: CaNb2CuO7Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.80 Å) Ca–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. Cu3+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.80 Å. All Cu–Br bond lengths are 2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Nb5+ atoms. Br1- is bonded in a square co-planar geometry to four equivalent Cu3+ atoms.
DOI: 10.17188/1750062
title: Materials Data on Li2NiP2O7 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: 10.17188/1750064
title: Materials Data on MnZnTe4 by Materials Project

description: MnZnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent ZnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.84 Å) and four longer (2.86 Å) Mn–Te bond lengths. Zn2+ is bonded to six Te+1.50- atoms to form ZnTe6 octahedra that share corners with four equivalent ZnTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. All Zn–Te bond lengths are 2.89 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mn4+, one Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.84 Å.
DOI: 10.17188/1750065
title: Materials Data on MgGa by Materials Project

description: MgGa is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form a mixture of edge and corner-sharing MgGa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Ga bond lengths are 2.83 Å. Ga is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing GaMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750066
title: Materials Data on Li4Mn3Fe2Co3O16 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: 10.17188/1750067
title: Materials Data on MgUO3 by Materials Project

description: MgUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 MgO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.91 Å. U4+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All U–O bond lengths are 2.70 Å. O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent U4+ atoms.
DOI: 10.17188/1750068
title: Materials Data on Li2Fe2Si4O11 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: 10.17188/1750070
title: Materials Data on DyCrGeO5 by Materials Project

description: DyCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.57 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ge–O bond distances ranging from 1.77–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1750071
title: Materials Data on SrInPd by Materials Project

description: SrPdIn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent In atoms. There are a spread of Sr–Pd bond distances ranging from 3.22–3.34 Å. There are a spread of Sr–In bond distances ranging from 3.46–3.64 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent In atoms. There are a spread of Pd–In bond distances ranging from 2.86–2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Sr and four equivalent Pd atoms.
DOI: 10.17188/1750072
title: Materials Data on PrMgSe3 by Materials Project

description: MgPrSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 octahedra that share corners with eight equivalent PrSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.66–3.08 Å. Pr4+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–78°. There are a spread of Pr–Se bond distances ranging from 2.83–2.86 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Pr4+ atom. In the second Se2- site, Se2- is bonded to two equivalent Mg2+ and two equivalent Pr4+ atoms to form distorted edge-sharing SePr2Mg2 tetrahedra.
DOI: 10.17188/1750074
title: Materials Data on PWO5 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: 10.17188/1750075
title: Materials Data on SnCI3N2 by Materials Project

description: SnCN2I3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Sn–I bond distances ranging from 2.95–3.04 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are one shorter (3.34 Å) and two longer (3.48 Å) N–I bond lengths. In the second N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.56–3.62 Å. In the third N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are three shorter (3.53 Å) and one longer (3.81 Å) N–I bond lengths. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.48–3.81 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sn4+ and four N+2.50- atoms to form distorted corner-sharing ISn2N4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sn4+ and one N+2.50- atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms.
DOI: 10.17188/1750076
title: Materials Data on Er4MgNi by Materials Project

description: Er4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Er atoms to form a mixture of face and corner-sharing MgEr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Er bond distances ranging from 3.26–3.51 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mg, ten Er, and two equivalent Ni atoms. There are a spread of Er–Er bond distances ranging from 3.49–3.61 Å. Both Er–Ni bond lengths are 3.49 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Er, and three equivalent Ni atoms. All Er–Ni bond lengths are 2.79 Å. In the third Er site, Er is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Er, and two equivalent Ni atoms. Both Er–Ni bond lengths are 2.79 Å. Ni is bonded in a 6-coordinate geometry to nine Er atoms.
DOI: 10.17188/1750077
title: Materials Data on Cs2KPdF6 by Materials Project

description: Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.31 Å. K is bonded to six equivalent F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.59 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.07 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom.
DOI: 10.17188/1750078
title: Materials Data on HgBrN by Materials Project

description: HgNBr crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one HgNBr sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded in a bent 150 degrees geometry to two equivalent N1- atoms. Both Hg–N bond lengths are 2.12 Å. N1- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and two equivalent Br1- atoms. Both N–Br bond lengths are 2.31 Å. Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1- atoms.
DOI: 10.17188/1750079
title: Materials Data on V2(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: 10.17188/1750080
title: Materials Data on Mg3Si3(WO6)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: 10.17188/1750081
title: Materials Data on La4CoO8 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: 10.17188/1750082
title: Materials Data on YCdAu by Materials Project

description: YAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.21 Å) Y–Au bond lengths. There are two shorter (3.24 Å) and four longer (3.42 Å) Y–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Cd atoms. All Au–Cd bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Y and four Au atoms.
DOI: 10.17188/1750083
title: Materials Data on TmFeO3 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: 10.17188/1750084
title: Materials Data on Hf6Al16Co7 by Materials Project

description: Hf6Co7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Co and eight Al atoms. All Hf–Co bond lengths are 3.08 Å. There are four shorter (2.81 Å) and four longer (3.04 Å) Hf–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing CoHf4Al8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.65 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf, three equivalent Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Hf, four Co, and six Al atoms. All Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1750085
title: Materials Data on MgPt5 by Materials Project

description: MgPt5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded to twelve Pt+0.40- atoms to form a mixture of edge and face-sharing MgPt12 cuboctahedra. All Mg–Pt bond lengths are 2.82 Å. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a distorted water-like geometry to two equivalent Mg2+ atoms. In the second Pt+0.40- site, Pt+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1750086
title: Materials Data on SrAl(OF2)2 by Materials Project

description: SrAl(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.76 Å) and one longer (2.84 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.46–2.70 Å. Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.75–1.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.
DOI: 10.17188/1750087
title: Materials Data on LiHg3 by Materials Project

description: LiHg3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to twelve Hg atoms to form a mixture of face and corner-sharing LiHg12 cuboctahedra. There are a spread of Li–Hg bond distances ranging from 3.18–3.20 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Li atoms. In the second Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Li atoms.
DOI: 10.17188/1750088
title: Materials Data on Li5Mn3(SbO5)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: 10.17188/1750089
title: Materials Data on NaNiN by Materials Project

description: NaNiN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four equivalent N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.87 Å. Ni2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There is two shorter (1.79 Å) and one longer (2.06 Å) Ni–N bond length. N3- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1750091
title: Materials Data on Dy3Ge13Ir4 by Materials Project

description: Dy3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Dy–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.25 Å) Dy–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Ir, and two Ge atoms. There are one shorter (2.64 Å) and one longer (3.10 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.