cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262473
title: Materials Data on BaGd2CoO5 by Materials Project

description: BaGd2CoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.00 Å) Ba–O bond lengths. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.47 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.25 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co2+ atoms.
DOI: 10.5281/zenodo.4312847
title: Stochastic-GENeSYS-MOD Japan: Model, technology, demand, and renewable data

description: This zenodo-repository contains a stochastic version of GENeSYS-MOD, an application to the Japanese energy system, and the underlying data.
DOI: 10.17188/1262476
title: Materials Data on Ba2LaCu3O8 by Materials Project

description: Ba2LaCu3O8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.10 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu3+ atoms.
DOI: 10.17188/1262478
title: Materials Data on PtF6 by Materials Project

description: PtF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtF6 clusters. Pt6+ is bonded in an octahedral geometry to six F1- atoms. All Pt–F bond lengths are 1.90 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom.
DOI: 10.17188/1262479
title: Materials Data on CsNb(CuTe2)2 by Materials Project

description: CsNb(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.55 Å. Nb5+ is bonded to four Te2- atoms to form NbTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.64–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Nb5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1262480
title: Materials Data on CsTa(CuTe2)2 by Materials Project

description: CsTa(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.30 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.64 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Ta5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Ta5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ta5+, and one Cu1+ atom.
DOI: 10.17188/1262483
title: Materials Data on Tm2Mn3Si5 by Materials Project

description: Tm2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.76–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.60 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Si bond distances ranging from 2.35–2.40 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tm3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.68 Å.
DOI: 10.17188/1262484
title: Materials Data on CeMnSi by Materials Project

description: CeMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to four equivalent Mn and five equivalent Si atoms. All Ce–Mn bond lengths are 2.90 Å. There are four shorter (3.02 Å) and one longer (3.33 Å) Ce–Si bond lengths. Mn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Mn–Si bond lengths are 2.39 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Mn atoms.
DOI: 10.17188/1262485
title: Materials Data on LaFeSi by Materials Project

description: LaFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaFeSi sheet oriented in the (0, 0, 1) direction. La2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.10 Å. Fe2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.33 Å. Si4- is bonded in a 10-coordinate geometry to four equivalent La2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1262494
title: Materials Data on Hf5CoAs3 by Materials Project

description: Hf5CoAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form distorted edge-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.74–2.76 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five As atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–As bond distances ranging from 2.73–2.80 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to three equivalent Co and four As atoms. There are two shorter (2.70 Å) and one longer (3.04 Å) Hf–Co bond lengths. There are a spread of Hf–As bond distances ranging from 2.73–2.84 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four As atoms. Both Hf–Co bond lengths are 2.54 Å. There are a spread of Hf–As bond distances ranging from 2.74–2.84 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four As atoms. The Hf–Co bond length is 2.60 Å. There are a spread of Hf–As bond distances ranging from 2.75–3.28 Å. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent As atoms. Both Co–As bond lengths are 2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the second As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to eight Hf atoms.
DOI: 10.17188/1262495
title: Materials Data on Dy2Mn3Si5 by Materials Project

description: Dy2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.79–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.62 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Dy3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Dy3+ and four equivalent Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.71 Å.
DOI: 10.17188/1262496
title: Materials Data on Ho2Mn3Si5 by Materials Project

description: Ho2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Ho–Si bond distances ranging from 2.78–3.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.61 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.36–2.41 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Ho3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ho3+ and four equivalent Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Ho3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å.
DOI: 10.34740/kaggle/dsv/1890529
title: US counties COVID 19 dataset
DOI: 10.17188/1262497
title: Materials Data on Ni2W3N by Materials Project

description: W3Ni2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. W is bonded in a distorted bent 150 degrees geometry to six equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.75–2.83 Å. Both W–N bond lengths are 2.10 Å. Ni is bonded to nine equivalent W and three equivalent Ni atoms to form NiNi3W9 cuboctahedra that share corners with fifteen equivalent NiNi3W9 cuboctahedra, edges with three equivalent NW6 octahedra, faces with ten equivalent NiNi3W9 cuboctahedra, and faces with four equivalent NW6 octahedra. All Ni–Ni bond lengths are 2.49 Å. N is bonded to six equivalent W atoms to form distorted NW6 octahedra that share corners with six equivalent NW6 octahedra, edges with six equivalent NiNi3W9 cuboctahedra, and faces with eight equivalent NiNi3W9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1262498
title: Materials Data on MnCu(Te2O5)2 by Materials Project

description: MnCu(Te2O5)2 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.47 Å) Mn–O bond lengths. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.61 Å) Cu–O bond lengths. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms.
DOI: 10.15468/bav27r
title: Taxonomic revision of the recent marine Corbulidae (Mollusca, Bivalvia) from Brazil

description: This dataset contains the digitized treatments in Plazi based on the original journal article Arruda, Eliane P. (2020): Taxonomic revision of the recent marine Corbulidae (Mollusca, Bivalvia) from Brazil. Zootaxa 4851 (1): 1-59, DOI: https://doi.org/10.11646/zootaxa.4851.1.1
DOI: 10.17188/1262499
title: Materials Data on U(CoB)4 by Materials Project

description: U(CoB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.86 Å) and four longer (2.91 Å) U–B bond lengths. Co2+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are four shorter (2.07 Å) and one longer (2.10 Å) Co–B bond lengths. B3- is bonded in a 6-coordinate geometry to three equivalent U4+, five equivalent Co2+, and one B3- atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1262500
title: Materials Data on U3Co7B2 by Materials Project

description: U3Co7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two U, twelve equivalent Co, and six B atoms. Both U–U bond lengths are 3.06 Å. All U–Co bond lengths are 2.86 Å. All U–B bond lengths are 2.86 Å. In the second U site, U is bonded in a 12-coordinate geometry to four U and twelve Co atoms. All U–U bond lengths are 2.98 Å. There are a spread of U–Co bond distances ranging from 2.85–2.96 Å. In the third U site, U is bonded in a 12-coordinate geometry to four U and twelve Co atoms. There are three shorter (2.98 Å) and one longer (3.06 Å) U–U bond lengths. There are a spread of U–Co bond distances ranging from 2.85–2.96 Å. In the fourth U site, U is bonded in a 12-coordinate geometry to four U and twelve Co atoms. There are a spread of U–Co bond distances ranging from 2.85–2.96 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent U and six equivalent Co atoms to form edge-sharing CoU6Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to five U, one Co, and two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Co atoms.
DOI: 10.17188/1262501
title: Materials Data on SrV2(P2O7)2 by Materials Project

description: SrV2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1262502
title: Materials Data on Eu3(BO3)2 by Materials Project

description: Eu3B2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Eu–O bond distances ranging from 2.48–2.96 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Eu2+ and one B3+ atom.