cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742105
title: Materials Data on AlFe3H by Materials Project

description: Fe3AlH is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent H atoms. All Fe–Al bond lengths are 2.60 Å. Both Fe–H bond lengths are 1.84 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent HFe6 octahedra. H is bonded to six equivalent Fe atoms to form HFe6 octahedra that share corners with six equivalent HFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742106
title: Materials Data on MnH12C4(N9O2)2 by Materials Project

description: MnC4H12(N9O2)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnC4H12(N9O2)2 sheets oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to four N+1.22- and two equivalent O2- atoms. There are two shorter (2.21 Å) and two longer (2.29 Å) Mn–N bond lengths. Both Mn–O bond lengths are 2.26 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Mn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.36 Å. In the second N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Mn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one C4+, one N+1.22-, and one H1+ atom. The N–N bond length is 1.35 Å. The N–H bond length is 1.07 Å. In the sixth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. The N–H bond length is 1.69 Å. In the seventh N+1.22- site, N+1.22- is bonded in a distorted single-bond geometry to one C4+ and one N+1.22- atom. In the eighth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. In the ninth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.22- and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two N+1.22- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1742107
title: Materials Data on LiNiPO4 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: 10.17188/1742108
title: Materials Data on CuMoO4 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: 10.17188/1742109
title: Materials Data on Fe(Mo3Se4)2 by Materials Project

description: Fe(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. Fe3+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.
DOI: 10.17188/1742110
title: Materials Data on BaLuFeCuO5 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: 10.17188/1742111
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.90 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.90–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fifth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.01 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.86 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. All Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. Both Si–Si bond lengths are 2.51 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.
DOI: 10.17188/1742112
title: Materials Data on Cs2LiBiCl6 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: 10.17188/1742113
title: Materials Data on Ce(WO4)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: 10.17188/1742114
title: Materials Data on KNa2Tl by Materials Project

description: KNa2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KNa2Tl ribbons oriented in the (1, 0, 0) direction. K is bonded in a linear geometry to two equivalent Na atoms. Both K–Na bond lengths are 3.65 Å. Na is bonded in a linear geometry to one K and one Tl atom. The Na–Tl bond length is 3.33 Å. Tl is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1742115
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.56 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ta–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1742116
title: Materials Data on La2NiPt by Materials Project

description: La2PtNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ni atoms. All La–Pt bond lengths are 3.05 Å. There are one shorter (3.07 Å) and two longer (3.16 Å) La–Ni bond lengths. In the second La site, La is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Ni atoms. There are two shorter (3.11 Å) and one longer (3.14 Å) La–Pt bond lengths. All La–Ni bond lengths are 3.03 Å. Pt is bonded in a 9-coordinate geometry to seven La and two equivalent Ni atoms. Both Pt–Ni bond lengths are 2.90 Å. Ni is bonded in a 9-coordinate geometry to seven La and two equivalent Pt atoms.
DOI: 10.17188/1742117
title: Materials Data on Li2MnSiO4 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: 10.17188/1742118
title: Materials Data on Lu3Si by Materials Project

description: Lu3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Si atoms to form distorted LuLu8Si4 cuboctahedra that share corners with twelve equivalent LuLu8Si4 cuboctahedra, edges with eight equivalent SiLu12 cuboctahedra, edges with sixteen equivalent LuLu8Si4 cuboctahedra, faces with four equivalent SiLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Si4 cuboctahedra. All Lu–Lu bond lengths are 3.21 Å. All Lu–Si bond lengths are 3.21 Å. Si is bonded to twelve equivalent Lu atoms to form SiLu12 cuboctahedra that share corners with twelve equivalent SiLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Si4 cuboctahedra, faces with six equivalent SiLu12 cuboctahedra, and faces with twelve equivalent LuLu8Si4 cuboctahedra.
DOI: 10.17188/1742119
title: Materials Data on Cr(OF)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: 10.17188/1742120
title: Materials Data on Dy2CuO4 by Materials Project

description: Dy2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.63 Å) Dy–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ and two equivalent Cu2+ atoms to form distorted ODy4Cu2 octahedra that share corners with two equivalent ODy4Cu2 octahedra, corners with twelve equivalent ODy4 tetrahedra, edges with two equivalent ODy4Cu2 octahedra, edges with two equivalent ODy4 tetrahedra, and faces with four equivalent ODy4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with twelve equivalent ODy4Cu2 octahedra, corners with four equivalent ODy4 tetrahedra, edges with two equivalent ODy4Cu2 octahedra, and edges with four equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.
DOI: 10.17188/1742121
title: Materials Data on Na2CuCSO7 by Materials Project

description: Na2CuCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom.
DOI: 10.17188/1742122
title: Materials Data on MgScSe3 by Materials Project

description: MgScSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent ScSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.71–2.80 Å. Sc3+ is bonded to four Se+1.67- atoms to form ScSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one ScSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are two shorter (2.57 Å) and two longer (2.59 Å) Sc–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sc3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form edge-sharing SeMg2Sc2 tetrahedra.
DOI: 10.17188/1742123
title: Materials Data on Ba2FeMoO6 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: 10.17188/1742124
title: Materials Data on V3CoSn2(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: 10.17188/1742125
title: Materials Data on Mn3Ga3N5 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: 10.17188/1742126
title: Materials Data on K2Cd(SeO5)2 by Materials Project

description: K2Cd(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.
DOI: 10.17188/1742127
title: Materials Data on Cu10Hg2Sb4S13 by Materials Project

description: Cu10Hg2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) Cu–S bond lengths. Hg2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.59 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cu1+ and two equivalent Hg2+ atoms to form corner-sharing SCu4Hg2 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sb3+ atom to form SCu2HgSb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu4Hg2 octahedra and corners with nine SCu2HgSb tetrahedra. The corner-sharing octahedral tilt angles are 50°.