cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753478
title: Materials Data on CeSiNi4 by Materials Project

description: CeNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.77–3.13 Å. All Ce–Si bond lengths are 3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.91 Å. Both Ni–Si bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Si atoms to form NiCe4Si2Ni6 cuboctahedra that share corners with four equivalent SiCe4Ni8 cuboctahedra, corners with twelve equivalent NiCe4Si2Ni6 cuboctahedra, edges with four equivalent SiCe4Ni8 cuboctahedra, edges with six equivalent NiCe4Si2Ni6 cuboctahedra, faces with four equivalent SiCe4Ni8 cuboctahedra, and faces with six equivalent NiCe4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Ce and eight Ni atoms to form distorted SiCe4Ni8 cuboctahedra that share corners with eight equivalent NiCe4Si2Ni6 cuboctahedra, corners with eight equivalent SiCe4Ni8 cuboctahedra, edges with two equivalent SiCe4Ni8 cuboctahedra, edges with eight equivalent NiCe4Si2Ni6 cuboctahedra, faces with two equivalent SiCe4Ni8 cuboctahedra, and faces with eight equivalent NiCe4Si2Ni6 cuboctahedra.
DOI: 10.17188/1753479
title: Materials Data on BeZnS2 by Materials Project

description: BeZnS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Be2+ is bonded to four S2- atoms to form BeS4 tetrahedra that share corners with six equivalent BeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.21 Å) Be–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent BeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.34 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Be2+ and one Zn2+ atom to form corner-sharing SBe3Zn tetrahedra. In the second S2- site, S2- is bonded to one Be2+ and three equivalent Zn2+ atoms to form corner-sharing SBeZn3 tetrahedra.
DOI: 10.17188/1753480
title: Materials Data on Sm2Al3Ge4 by Materials Project

description: Sm2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.11–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.60 Å) and two longer (2.80 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.54–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Sm and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Al atoms.
DOI: 10.17188/1753481
title: Materials Data on Rb3PdF6 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: 10.17188/1753483
title: Materials Data on V4O7F5 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: 10.17188/1753484
title: Materials Data on Sm(MgBi)2 by Materials Project

description: SmMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent SmBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent SmBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are three shorter (2.94 Å) and one longer (2.98 Å) Mg–Bi bond lengths. Sm is bonded to six equivalent Bi atoms to form SmBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent SmBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Sm–Bi bond lengths are 3.33 Å. Bi is bonded to four equivalent Mg and three equivalent Sm atoms to form a mixture of distorted corner and edge-sharing BiSm3Mg4 pentagonal bipyramids.
DOI: 10.17188/1753486
title: Materials Data on TmCoO3 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: 10.17188/1753487
title: Materials Data on SrN by Materials Project

description: SrN is Halite, Rock Salt structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sr–N bond distances ranging from 2.68–2.77 Å. N2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1753488
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Molybdenite-like structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.90 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1753489
title: Materials Data on LiFeBO4 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: 10.17188/1753490
title: Materials Data on Pr2MgCu2 by Materials Project

description: MgPr2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Pr and four equivalent Cu atoms to form a mixture of distorted corner and face-sharing MgPr8Cu4 cuboctahedra. All Mg–Pr bond lengths are 3.48 Å. All Mg–Cu bond lengths are 3.17 Å. Pr is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.99 Å) and four longer (3.05 Å) Pr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Cu atom. The Cu–Cu bond length is 2.61 Å.
DOI: 10.17188/1753492
title: Materials Data on Pt(N2O3)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: 10.17188/1753493
title: Materials Data on LiPtF6 by Materials Project

description: LiPtF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Li–F bond lengths are 2.07 Å. Pt5+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Pt–F bond lengths are 1.93 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Pt5+ atom.
DOI: 10.17188/1753494
title: Materials Data on SrMn2BiO6 by Materials Project

description: SrMn2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.88 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.80 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Mn+3.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Mn+3.50+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1753495
title: Materials Data on Rb2Mn2(MoO4)3 by Materials Project

description: Rb2Mn2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.18 Å) and three longer (3.51 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.26–3.32 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mn–O bond lengths are 2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Mn2+ atom.
DOI: 10.17188/1753497
title: Materials Data on Na2CuBiF6 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: 10.17188/1753498
title: Materials Data on LiV(SO4)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: 10.17188/1753499
title: Materials Data on Ca3Hf3AgF20 by Materials Project

description: Ca3Hf3AgF20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent HfF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one HfF7 pentagonal bipyramid, and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with two equivalent HfF7 pentagonal bipyramids, corners with four equivalent CaF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Hf–F bond distances ranging from 1.99–2.13 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent CaF7 pentagonal bipyramids, and edges with three equivalent HfF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.13–2.77 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+, one Hf4+, and one Ag2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Hf4+, and one Ag2+ atom.
DOI: 10.17188/1753500
title: Materials Data on V2HO4 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: 10.17188/1753501
title: Materials Data on Ti5Ge4 by Materials Project

description: Ge4Ti5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Ge atoms to form distorted TiGe6 octahedra that share corners with four equivalent TiGe6 octahedra, corners with eight equivalent TiGe7 pentagonal bipyramids, and faces with four equivalent TiGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–Ge bond distances ranging from 2.58–2.74 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.53–2.70 Å. In the third Ti site, Ti is bonded to seven Ge atoms to form distorted TiGe7 pentagonal bipyramids that share corners with four equivalent TiGe6 octahedra, corners with six equivalent TiGe7 pentagonal bipyramids, edges with two equivalent TiGe7 pentagonal bipyramids, faces with two equivalent TiGe6 octahedra, and faces with three equivalent TiGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.66–2.94 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ti and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ti and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Ti atoms.
DOI: 10.17188/1753502
title: Materials Data on Cu2Ag(SeO5)2 by Materials Project

description: AgCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.84 Å. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.39 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1753503
title: Materials Data on LiVBO4 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: 10.17188/1753504
title: Materials Data on Li2Mn3SbO8 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: 10.17188/1753505
title: Materials Data on Ba(RuN2)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: 10.17188/1753506
title: Materials Data on CrFe3Co2(PO4)6 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: 10.17188/1753507
title: Materials Data on Y3Cu3Sb4 by Materials Project

description: Y3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.27 Å) and four longer (3.34 Å) Y–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.66 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Y3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1753508
title: Materials Data on Cu2ClO3 by Materials Project

description: Cu2O3Cl crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent O atoms to form distorted edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. In the fourth Cu site, Cu is bonded to four O and two Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. Both Cu–Cl bond lengths are 2.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three Cu atoms.
DOI: 10.17188/1753509
title: Materials Data on HoUTe3 by Materials Project

description: UHoTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to seven Te2- atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.10–3.19 Å. Ho3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ho–Te bond distances ranging from 3.14–3.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U3+ and three equivalent Ho3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent U3+ and two equivalent Ho3+ atoms to form distorted TeHo2U3 square pyramids that share corners with eight equivalent TeHo3U2 trigonal bipyramids, edges with four equivalent TeHo2U3 square pyramids, and edges with two equivalent TeHo3U2 trigonal bipyramids. In the third Te2- site, Te2- is bonded to two equivalent U3+ and three equivalent Ho3+ atoms to form distorted TeHo3U2 trigonal bipyramids that share corners with eight equivalent TeHo2U3 square pyramids, edges with two equivalent TeHo2U3 square pyramids, and edges with four equivalent TeHo3U2 trigonal bipyramids.