cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682149
title: Materials Data on K4MoWO8 by Materials Project

description: K4WMoO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.31 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.31 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.82 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom.
DOI: 10.17188/1682150
title: Materials Data on Ce2CdCu2 by Materials Project

description: Ce2Cu2Cd 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 in a 10-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are a spread of Ce–Cu bond distances ranging from 2.93–3.02 Å. There are two shorter (3.39 Å) and two longer (3.41 Å) Ce–Cd bond lengths. In the second Ce site, Ce is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are a spread of Ce–Cu bond distances ranging from 2.97–3.07 Å. There are two shorter (3.42 Å) and two longer (3.47 Å) Ce–Cd bond lengths. Cu is bonded in a 9-coordinate geometry to six Ce, two equivalent Cu, and one Cd atom. There are one shorter (2.58 Å) and one longer (2.60 Å) Cu–Cu bond lengths. The Cu–Cd bond length is 2.90 Å. Cd is bonded in a 11-coordinate geometry to eight Ce, two equivalent Cu, and one Cd atom. The Cd–Cd bond length is 3.25 Å.
DOI: 10.17188/1682151
title: Materials Data on Na2RhAuF6 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: 10.17188/1682152
title: Materials Data on Gd3TlC by Materials Project

description: Gd3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Gd–Tl bond lengths are 3.53 Å. Both Gd–C bond lengths are 2.50 Å. Tl is bonded to twelve equivalent Gd atoms to form TlGd12 cuboctahedra that share corners with twelve equivalent TlGd12 cuboctahedra, faces with six equivalent TlGd12 cuboctahedra, and faces with eight equivalent CGd6 octahedra. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent CGd6 octahedra and faces with eight equivalent TlGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1682154
title: Materials Data on Dy2Mn12Ga5 by Materials Project

description: Dy2Mn12Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Mn atoms. There are a spread of Dy–Mn bond distances ranging from 2.97–3.35 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twelve Mn and eight Ga atoms. There are a spread of Dy–Mn bond distances ranging from 3.06–3.45 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.36 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two Dy, six Mn, and four Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.59–2.76 Å. There are two shorter (2.58 Å) and two longer (2.96 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Dy, six Mn, and four Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.57–2.79 Å. There are two shorter (2.60 Å) and two longer (2.93 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 12-coordinate geometry to two Dy, six Mn, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.68 Å) Mn–Mn bond lengths. There are two shorter (2.58 Å) and two longer (2.95 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to three Dy, six Mn, and three Ga atoms. There are one shorter (2.37 Å) and one longer (2.50 Å) Mn–Mn bond lengths. There are a spread of Mn–Ga bond distances ranging from 2.59–2.86 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three Dy, six Mn, and three Ga atoms. There are two shorter (2.60 Å) and one longer (2.90 Å) Mn–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, nine Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.49–2.71 Å. In the second Ga site, Ga is bonded to two equivalent Dy, eight Mn, and two equivalent Ga atoms to form a mixture of distorted face and corner-sharing GaDy2Mn8Ga2 cuboctahedra. In the third Ga site, Ga is bonded to two equivalent Dy, eight Mn, and two equivalent Ga atoms to form a mixture of distorted face and corner-sharing GaDy2Mn8Ga2 cuboctahedra.
DOI: 10.17188/1682156
title: Materials Data on Na2CrO4 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: 10.17188/1682157
title: Materials Data on La2GaNiO6 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: 10.17188/1682158
title: Materials Data on SrP2 by Materials Project

description: SrP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine P1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six P1- atoms to form SrP6 octahedra that share corners with four equivalent PSr4P2 octahedra. The corner-sharing octahedra tilt angles range from 32–77°. There are a spread of Sr–P bond distances ranging from 3.07–3.09 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Sr2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 6-coordinate geometry to four Sr2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Sr2+ and two P1- atoms to form distorted PSr4P2 octahedra that share corners with two equivalent SrP6 octahedra and corners with seven equivalent PSr4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–102°.
DOI: 10.17188/1682159
title: Materials Data on LiV3OF11 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: 10.17188/1682160
title: Materials Data on La4YC10 by Materials Project

description: La4YC10 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.61–2.86 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.61–2.91 Å. Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.60–2.86 Å. There are three inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four La3+, one Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five La3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1682161
title: Materials Data on SmTl2P2S7 by Materials Project

description: SmTl2P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.44 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.17–3.92 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Sm2+, three Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sm2+, three Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Sm2+, three Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Sm2+, two Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Sm2+, three Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sm2+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Sm2+, three equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1682162
title: Materials Data on IrN7ClO6 by Materials Project

description: IrN3O6Cl(N2)2 crystallizes in the tetragonal I4 space group. The structure is two-dimensional and consists of eight ammonia molecules and two IrN3O6Cl sheets oriented in the (0, 0, 1) direction. In each IrN3O6Cl sheet, Ir4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Ir–N bond length is 1.72 Å. The Ir–Cl bond length is 2.63 Å. There are two inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one Ir4+ atom. In the second N+1.29+ site, N+1.29+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.29+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.29+ and one Cl1- atom. The O–Cl bond length is 3.32 Å. Cl1- is bonded in a distorted square pyramidal geometry to one Ir4+ and four equivalent O2- atoms.
DOI: 10.17188/1682163
title: Materials Data on Rb2GaAgF6 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: 10.17188/1682164
title: Materials Data on TmTlO3 by Materials Project

description: TmTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tm–O bond distances ranging from 2.21–2.31 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.20–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OTm2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Tl3+ atom.
DOI: 10.17188/1682165
title: Materials Data on Co9Ru3O16 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: 10.17188/1682166
title: Materials Data on KZnBr3O2 by Materials Project

description: KZnO2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KZnO2Br3 sheet oriented in the (1, 0, 0) direction. K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. There are one shorter (2.72 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.22–3.64 Å. Zn is bonded to two equivalent O and two Br atoms to form distorted edge-sharing ZnBr2O2 tetrahedra. There are one shorter (2.05 Å) and one longer (2.08 Å) Zn–O bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Zn–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Br atom. The O–Br bond length is 1.80 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.72 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one K and one Zn atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the third Br site, Br is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1682167
title: Materials Data on Cs2CuMoBr6 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: 10.17188/1682168
title: Materials Data on SiO2 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: 10.17188/1682170
title: Materials Data on GdYRu2 by Materials Project

description: GdYRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Gd–Ru bond lengths are 2.97 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Y–Ru bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.
DOI: 10.17188/1682171
title: Materials Data on Sr2AlCu2SnO7 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: 10.17188/1682172
title: Materials Data on EuCu3Pd2 by Materials Project

description: EuCu3Pd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Eu is bonded in a distorted hexagonal planar geometry to six equivalent Pd and twelve equivalent Cu atoms. All Eu–Pd bond lengths are 3.01 Å. All Eu–Cu bond lengths are 3.38 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Eu and six equivalent Cu atoms. All Pd–Cu bond lengths are 2.62 Å. Cu is bonded to four equivalent Eu, four equivalent Pd, and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuEu4Cu4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å.
DOI: 10.17188/1682173
title: Materials Data on InMoHSeO7 by Materials Project

description: MoInHSeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.52 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one In3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one In3+ atom.
DOI: 10.17188/1682174
title: Materials Data on Al2FeP2(HO)18 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: 10.17188/1682175
title: Materials Data on Na11Zr8Si7P5O48 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: 10.17188/1682176
title: Materials Data on Pa2P3 by Materials Project

description: (PPa)2P crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one phosphine molecule and two PPa clusters. In each PPa cluster, Pa+4.50+ is bonded in a single-bond geometry to one P3- atom. The Pa–P bond length is 2.32 Å. P3- is bonded in a single-bond geometry to one Pa+4.50+ atom.
DOI: 10.17188/1682177
title: Materials Data on YUAl4 by Materials Project

description: UYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All U–Y bond lengths are 3.39 Å. All U–Al bond lengths are 3.24 Å. Y is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Al atoms. All Y–Al bond lengths are 3.25 Å. Al is bonded to three equivalent U, three equivalent Y, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlY3U3Al6 cuboctahedra. There are three shorter (2.76 Å) and three longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1682178
title: Materials Data on ScMnPt2 by Materials Project

description: ScMnPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScMnPt2 ribbons oriented in the (1, 0, 0) direction. Sc2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Sc–Pt bond lengths are 2.31 Å. Mn2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mn–Pt bond lengths are 2.50 Å. Pt2- is bonded in a linear geometry to one Sc2+ and one Mn2+ atom.
DOI: 10.17188/1682179
title: Materials Data on ZrCu2 by Materials Project

description: Cu2Zr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a distorted q6 geometry to ten equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.73–2.88 Å. Cu is bonded in a 12-coordinate geometry to five equivalent Zr and four equivalent Cu atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Cu bond lengths.
DOI: 10.17188/1682180
title: Materials Data on Li3Nb4NiO12 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: 10.17188/1682181
title: Materials Data on DyTmMn4 by Materials Project

description: TmDyMn4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Mn atoms. All Tm–Dy bond lengths are 3.11 Å. All Tm–Mn bond lengths are 2.98 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Tm and twelve equivalent Mn atoms. All Dy–Mn bond lengths are 2.98 Å. Mn is bonded to three equivalent Tm, three equivalent Dy, and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnDy3Tm3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.54 Å.