cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740314
title: Materials Data on Li3Mn2F9 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: 10.17188/1740315
title: Materials Data on CaTi(Si2O5)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: 10.17188/1740316
title: Materials Data on LiNi4O5 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: 10.17188/1740317
title: Materials Data on Fe5O7F3 by Materials Project

description: Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.08 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1740318
title: Materials Data on Li2MnBr4 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: 10.17188/1740319
title: Materials Data on K2RbMoCl6 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: 10.17188/1740320
title: Materials Data on V3(FeO6)2 by Materials Project

description: V3(FeO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to one V and two Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the sixth O site, O is bonded in a linear geometry to one V and one Fe atom. In the seventh O site, O is bonded in a linear geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1740321
title: Materials Data on NaHo(PO3)4 by Materials Project

description: NaHo(PO3)4 crystallizes in the monoclinic P2_1/c 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 2.41–2.76 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ho3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ho3+, and one P5+ atom.
DOI: 10.17188/1740322
title: Materials Data on Ce4SiI5 by Materials Project

description: Ce4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to one Si and five I atoms to form a mixture of distorted edge and corner-sharing CeSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Ce–Si bond length is 2.84 Å. There are a spread of Ce–I bond distances ranging from 3.19–3.68 Å. In the second Ce site, Ce is bonded to two equivalent Si and four I atoms to form a mixture of edge and corner-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both Ce–Si bond lengths are 2.92 Å. There are a spread of Ce–I bond distances ranging from 3.24–3.40 Å. Si is bonded to six Ce atoms to form edge-sharing SiCe6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Ce atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Ce atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1740324
title: Materials Data on Rb3AlF6 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: 10.17188/1740326
title: Materials Data on Ce2Zn2Sn2H3 by Materials Project

description: Ce2Zn2Sn2H3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ce2Zn2Sn2H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Ce–H bond lengths. In the second Ce site, Ce is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ce–Sn bond lengths are 3.25 Å. All Ce–H bond lengths are 2.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.56 Å. The Zn–H bond length is 1.87 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.57 Å. The Zn–H bond length is 1.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Zn atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Zn atoms. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids. In the second H site, H is bonded in a distorted trigonal planar geometry to three equivalent Ce atoms. In the third H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids.
DOI: 10.17188/1740327
title: Materials Data on Li6Cr3Cu(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: 10.17188/1740328
title: Materials Data on Mn4O3F5 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: 10.17188/1740330
title: Materials Data on HoFe4(CuO4)3 by Materials Project

description: HoFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent O2- atoms to form HoO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Ho–O bond lengths are 2.60 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.02 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Ho3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1740331
title: Materials Data on PuPb2 by Materials Project

description: PuPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pu–Pb bond distances ranging from 3.37–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pu atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Pu atoms.
DOI: 10.17188/1740333
title: Materials Data on Eu2PdAu by Materials Project

description: Eu2PdAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms. All Eu–Pd bond lengths are 3.21 Å. All Eu–Au bond lengths are 3.21 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1740334
title: Materials Data on Nb2GaNi3 by Materials Project

description: Nb2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.99 Å) Nb–Nb bond lengths. There are three shorter (2.77 Å) and six longer (2.87 Å) Nb–Ni bond lengths. All Nb–Ga bond lengths are 2.88 Å. Ni is bonded to six equivalent Nb, four equivalent Ni, and two equivalent Ga atoms to form NiNb6Ga2Ni4 cuboctahedra that share corners with four equivalent GaNb6Ni6 cuboctahedra, corners with fourteen equivalent NiNb6Ga2Ni4 cuboctahedra, edges with six equivalent NiNb6Ga2Ni4 cuboctahedra, faces with six equivalent GaNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Ga2Ni4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Nb and six equivalent Ni atoms to form GaNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb6Ga2Ni4 cuboctahedra, edges with six equivalent GaNb6Ni6 cuboctahedra, faces with two equivalent GaNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb6Ga2Ni4 cuboctahedra.
DOI: 10.17188/1740335
title: Materials Data on LiSc(TlCl3)2 by Materials Project

description: LiSc(TlCl3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Tl–Cl bond lengths are 3.59 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, one Sc3+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1740336
title: Materials Data on Al2O3 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: 10.17188/1740338
title: Materials Data on PrF3 by Materials Project

description: PrF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one F1- atom. The F–F bond length is 2.54 Å. In the third F1- site, F1- is bonded to six equivalent Pr3+ and six equivalent F1- atoms to form face-sharing FPr6F6 cuboctahedra.
DOI: 10.17188/1740339
title: Materials Data on In2Te3 by Materials Project

description: In2Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In2Te3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.93 Å) and three longer (3.20 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent In3+ atoms to form edge-sharing TeIn6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms.
DOI: 10.17188/1740341
title: Materials Data on Ge2TeN2 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: 10.17188/1740342
title: Materials Data on LiCd3 by Materials Project

description: LiCd3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to six equivalent Cd atoms. There are four shorter (2.91 Å) and two longer (2.92 Å) Li–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form a mixture of edge, corner, and face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.18 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms.
DOI: 10.17188/1740344
title: Materials Data on ZnCrP2O7 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: 10.17188/1740345
title: Materials Data on Ce3W(ClO2)3 by Materials Project

description: Ce3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.00–3.07 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Ce3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OCe3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1740346
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 is Titanium Disilicide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.22–3.38 Å. Sn is bonded in a 12-coordinate geometry to five equivalent Mg and five equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.38 Å.