cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716085
title: Materials Data on Eu2Zn3Ge by Materials Project

description: Eu2Zn3Ge crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to ten Zn and two equivalent Ge atoms to form a mixture of face and edge-sharing EuZn10Ge2 cuboctahedra. There are a spread of Eu–Zn bond distances ranging from 3.21–3.27 Å. Both Eu–Ge bond lengths are 3.25 Å. In the second Eu site, Eu is bonded to eight Zn and four equivalent Ge atoms to form a mixture of face and edge-sharing EuZn8Ge4 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.25 Å) Eu–Zn bond lengths. All Eu–Ge bond lengths are 3.26 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to six Eu, two Zn, and one Ge atom. There are one shorter (2.62 Å) and one longer (2.67 Å) Zn–Zn bond lengths. The Zn–Ge bond length is 2.60 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to six Eu, two equivalent Zn, and one Ge atom. The Zn–Ge bond length is 2.65 Å. Ge is bonded in a 3-coordinate geometry to six Eu and three Zn atoms.
DOI: 10.17188/1716086
title: Materials Data on TlCoO3 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: 10.17188/1716087
title: Materials Data on CdNCl3 by Materials Project

description: NCdCl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NCdCl3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six Cl1- atoms to form distorted face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. N1+ is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) N–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N1+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1716088
title: Materials Data on Na2MnTlF6 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: 10.17188/1716089
title: Materials Data on Ce2Si3 by Materials Project

description: Ce2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.13 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ce–Si bond distances ranging from 3.06–3.19 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Ce and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Ce and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce and three Si atoms.
DOI: 10.17188/1716090
title: Materials Data on Mn4O7F 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: 10.17188/1716091
title: Materials Data on HfInCu2 by Materials Project

description: HfCu2In is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Hf–Cu bond lengths are 2.79 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Cu–In bond lengths are 2.81 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1716092
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–2.98 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sn–S bond distances ranging from 2.50–2.76 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Sn–S bond distances ranging from 2.51–2.80 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are two shorter (2.55 Å) and four longer (2.60 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with two equivalent SCa4Sn2 octahedra and corners with eight equivalent SCa2Sn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent SCa4Sn2 octahedra and edges with two equivalent SCa2Sn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–67°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1716094
title: Materials Data on Er2NiSn6 by Materials Project

description: Er2NiSn6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.16–3.44 Å. Ni is bonded in a body-centered cubic geometry to eight Sn atoms. All Ni–Sn bond lengths are 2.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Er and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Er and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å.
DOI: 10.17188/1716095
title: Materials Data on MgTi4O8 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: 10.17188/1716096
title: Materials Data on Cs2TlCoF6 by Materials Project

description: Cs2CoTlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CoF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.27 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.89 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.70 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Co3+, and one Tl1+ atom.
DOI: 10.17188/1716097
title: Materials Data on V2OF5 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: 10.17188/1716098
title: Materials Data on LiVPO5 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: 10.17188/1716100
title: Materials Data on C by Materials Project

description: C crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. C is bonded in a square co-planar geometry to four equivalent C atoms. All C–C bond lengths are 1.62 Å.
DOI: 10.17188/1716101
title: Materials Data on Cs2V2Cu(ClO3)2 by Materials Project

description: Cs2V2Cu(O3Cl)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to seven O2- and four Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.36–3.71 Å. There are a spread of Cs–Cl bond distances ranging from 3.62–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.76 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.90 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Cu–O bond length. There are one shorter (2.27 Å) and one longer (2.28 Å) Cu–Cl bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one V5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cu2+ atom.
DOI: 10.17188/1716102
title: Materials Data on NaMnO4 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: 10.17188/1716104
title: Materials Data on Ca2Mn2Si4H6O17 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: 10.17188/1716105
title: Materials Data on Mn2BO4 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: 10.17188/1716107
title: Materials Data on V2NO5 by Materials Project

description: (V2O5)2N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two nitrogen molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.02 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom.
DOI: 10.17188/1716108
title: Materials Data on CaBePO5 by Materials Project

description: CaBePO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.
DOI: 10.17188/1716109
title: Materials Data on Sr2NiIrO6 by Materials Project

description: Sr2IrNiO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent IrO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.01 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There is four shorter (1.95 Å) and two longer (1.96 Å) Ir–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ir5+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OSr4NiIr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ir5+, and one Ni3+ atom.
DOI: 10.17188/1716111
title: Materials Data on Te2P2O9 by Materials Project

description: Te2P2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO5 square pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO5 square pyramids. All P–O bond lengths are 1.56 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–2.24 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom.
DOI: 10.17188/1716112
title: Materials Data on In3Pd by Materials Project

description: PdIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent In atoms to form a mixture of face and corner-sharing PdIn12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.27 Å) Pd–In bond lengths. In is bonded in a 12-coordinate geometry to four equivalent Pd and eight equivalent In atoms. There are a spread of In–In bond distances ranging from 3.12–3.43 Å.
DOI: 10.17188/1716113
title: Materials Data on Ba(H2O3)2 by Materials Project

description: Ba(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.48 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two H atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two H atoms.
DOI: 10.17188/1716114
title: Materials Data on Li2ZnSb by Materials Project

description: Li2ZnSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Sb atoms to form distorted corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.92 Å. In the second Li site, Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.92 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Zn–Sb bond lengths are 2.92 Å. Sb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms.
DOI: 10.17188/1716115
title: Materials Data on Ti(MnN)4 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