cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280721
title: Materials Data on Eu5P3ClO12 by Materials Project

description: Eu5P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.60–2.86 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.45–2.85 Å. Both Eu–Cl bond lengths are 3.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one P5+ atom. Cl1- is bonded to six equivalent Eu2+ atoms to form distorted face-sharing ClEu6 octahedra.
DOI: 10.17188/1280722
title: Materials Data on Sb2O5 by Materials Project

description: Sb2O5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.72 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.72 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six O2- atoms to form corner-sharing OO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All O–O bond lengths are 2.07 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ and two equivalent O2- atoms. In the third O2- site, O2- is bonded to six equivalent Sb5+ atoms to form distorted edge-sharing OSb6 octahedra. In the fourth O2- site, O2- is bonded to six equivalent O2- atoms to form corner-sharing OO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All O–O bond lengths are 2.08 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ and two O2- atoms. In the sixth O2- site, O2- is bonded to six Sb5+ atoms to form distorted edge-sharing OSb6 octahedra.
DOI: 10.17188/1280723
title: Materials Data on CSe(ClF)3 by Materials Project

description: CSe(ClF)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CSe(ClF)3 clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. In the second Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.25–2.64 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. Both Cl–F bond lengths are 3.10 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom.
DOI: 10.17188/1280724
title: Materials Data on VP2Cl7O4 (SG: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: 10.17188/1280726
title: Materials Data on ZrPbO3 by Materials Project

description: PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Zr–O bond distances ranging from 2.05–2.30 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1280727
title: Materials Data on K2ZnCl4 by Materials Project

description: K2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.45 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.91 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.50 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.40 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.30 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom.
DOI: 10.17188/1280728
title: Materials Data on ZnBr2 by Materials Project

description: ZnBr2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two ZnBr2 frameworks. Zn2+ is bonded to four Br1- atoms to form corner-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.44–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zn2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1280731
title: Materials Data on Ag3SeNO3 by Materials Project

description: Ag3NSeO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to one N5+ and three equivalent O2- atoms. The Ag–N bond length is 2.17 Å. There are a spread of Ag–O bond distances ranging from 2.20–2.93 Å. N5+ is bonded in a tetrahedral geometry to three equivalent Ag1+ and one Se2- atom. The N–Se bond length is 1.77 Å. Se2- is bonded in a tetrahedral geometry to one N5+ and three equivalent O2- atoms. All Se–O bond lengths are 1.71 Å. O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Ag1+ and one Se2- atom.
DOI: 10.17188/1280732
title: Materials Data on PuIO by Materials Project

description: PuOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PuOI sheet oriented in the (0, 0, 1) direction. Pu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Pu–O bond lengths are 2.32 Å. All Pu–I bond lengths are 3.41 Å. O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Pu3+ atoms.
DOI: 10.17188/1280733
title: Materials Data on Cu3SbS3 by Materials Project

description: Cu3SbS3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.38 Å. 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 2.29 Å. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.
DOI: 10.17188/1280734
title: Materials Data on YbMoClO4 by Materials Project

description: YbMoO4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. There are one shorter (2.90 Å) and one longer (2.91 Å) Yb–Cl bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. Cl1- is bonded in a distorted water-like geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1280735
title: Materials Data on MnSiO3 (SG: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: 10.17188/1280736
title: Materials Data on BiIr3(CO)9 (SG: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: 10.17188/1280737
title: Materials Data on Os5C17O16 (SG: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: 10.17188/1280738
title: Materials Data on Re2N2ClF9 by Materials Project

description: Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.
DOI: 10.17188/1280740
title: Materials Data on Co3C10O9 by Materials Project

description: (Co(CO)3)3C crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of eighteen akos016035116 molecules and six methane molecules.
DOI: 10.17188/1280741
title: Materials Data on LiTaGeO5 by Materials Project

description: LiTaOGeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.41 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.97–2.01 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1280742
title: Materials Data on Ce21Fe8Bi7C12 by Materials Project

description: Ce21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Ce–C bond lengths are 2.46 Å. There are two shorter (3.38 Å) and one longer (3.91 Å) Ce–Bi bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Ce–C bond lengths are 2.60 Å. All Ce–Bi bond lengths are 3.35 Å. In the third Ce site, Ce is bonded in an octahedral geometry to six equivalent Bi atoms. All Ce–Bi bond lengths are 3.35 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.93 Å. C is bonded to four Ce and two equivalent Fe atoms to form distorted CCe4Fe2 octahedra that share corners with two equivalent BiCe12 cuboctahedra and edges with five equivalent CCe4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Bi site, Bi is bonded to twelve equivalent Ce atoms to form BiCe12 cuboctahedra that share corners with twenty-four equivalent CCe4Fe2 octahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1280774
title: Materials Data on Cr(CO)6 by Materials Project

description: Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six C+1.50+ atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Cr–C bond length. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.
DOI: 10.17188/1280775
title: Materials Data on Cs2CrO4 by Materials Project

description: Cs2CrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.52 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one Cr6+ atom.