cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746836
title: Materials Data on Ca5(RhN3)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: 10.17188/1746837
title: Materials Data on BC6XeF11 by Materials Project

description: XeC3F4BF4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four BF4 clusters, and four XeC3F4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom. In each XeC3F4 cluster, Xe is bonded in a distorted linear geometry to one C and two F atoms. The Xe–C bond length is 2.13 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Xe–F bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to one Xe and two C atoms. The C–C bond length is 1.40 Å. In the third C site, C is bonded in a single-bond geometry to one C and one F atom. The C–F bond length is 1.33 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1746838
title: Materials Data on SbS4N3 by Materials Project

description: SbN3S4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one SbN3S4 cluster. Sb3+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.54 Å) and one longer (2.71 Å) Sb–S bond lengths. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.58 Å. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sb3+ and one N+1.67+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+1.67+ and one S2- atom.
DOI: 10.17188/1746839
title: Materials Data on SO6 by Materials Project

description: OSO5 is Iron carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve sulfuric acid molecules and twenty-four water molecules.
DOI: 10.17188/1746840
title: Materials Data on Mg2GaMo3S8 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: 10.17188/1746841
title: Materials Data on Na3Sb3(PO7)2 by Materials Project

description: Na3Sb3(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.68 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1746842
title: Materials Data on MgAgAu2 by Materials Project

description: MgAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 2.86 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ag atoms. All Au–Ag bond lengths are 2.86 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1746843
title: Materials Data on Ba2FeSe3 by Materials Project

description: Ba2FeSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with three equivalent FeSe4 tetrahedra, edges with eight BaSe7 pentagonal bipyramids, edges with three equivalent FeSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.36–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with six BaSe7 pentagonal bipyramids, a cornercorner with one FeSe4 tetrahedra, edges with ten BaSe7 pentagonal bipyramids, and edges with four equivalent FeSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.29–3.38 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four BaSe7 pentagonal bipyramids, corners with two equivalent FeSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Fe–Se bond distances ranging from 2.43–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one Fe2+ atom to form distorted SeBa5Fe octahedra that share corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with four equivalent SeBa5Fe octahedra, and edges with five equivalent SeBa4Fe2 pentagonal pyramids. In the third Se2- site, Se2- is bonded to four Ba2+ and two equivalent Fe2+ atoms to form distorted SeBa4Fe2 pentagonal pyramids that share corners with two equivalent SeBa5Fe octahedra, corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with five equivalent SeBa5Fe octahedra, and edges with two equivalent SeBa4Fe2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 16°.
DOI: 10.17188/1746844
title: Materials Data on BaMnAlF7 by Materials Project

description: BaMnAlF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.27 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.63 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mn2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mn2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.
DOI: 10.17188/1746846
title: Materials Data on V3(OF)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
DOI: 10.17188/1746847
title: Materials Data on Y6Ta4Al43 by Materials Project

description: Y6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Ta, and fifteen Al atoms. The Y–Y bond length is 3.49 Å. The Y–Ta bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of corner and face-sharing AlY3Al9 cuboctahedra.
DOI: 10.17188/1746849
title: Materials Data on Li2VF5 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: 10.17188/1746850
title: Materials Data on Hf9CoW4 by Materials Project

description: Hf9W4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Co atom. There are a spread of Hf–W bond distances ranging from 2.94–3.09 Å. The Hf–Co bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Hf–W bond lengths are 2.89 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.71 Å) and two longer (2.93 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Co is bonded in a 6-coordinate geometry to six equivalent Hf atoms.
DOI: 10.17188/1746852
title: Materials Data on CsS by Materials Project

description: SCs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S1- atoms. All Cs–S bond lengths are 3.66 Å. S1- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.
DOI: 10.17188/1746853
title: Materials Data on CaAgAu2 by Materials Project

description: CaAu2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAu2Ag ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.68 Å. Au is bonded in a linear geometry to one Ca and one Ag atom. The Au–Ag bond length is 2.69 Å. Ag is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1746854
title: Materials Data on BaNb4(FeO7)2 by Materials Project

description: BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 3.07–3.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.83–1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–O bond distances ranging from 1.83–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom.
DOI: 10.17188/1746855
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–3.02 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.69–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Yb–S bond distances ranging from 2.69–3.08 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Yb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Yb3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.
DOI: 10.17188/1746856
title: Materials Data on Cd2InAgS4 by Materials Project

description: AgCd2InS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.52–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SCd3Ag tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one In3+ atom to form corner-sharing SCdInAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SCdIn2Ag tetrahedra.
DOI: 10.17188/1746857
title: Materials Data on Li2Fe3Co5O16 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: 10.17188/1746858
title: Materials Data on CeEuB12 by Materials Project

description: EuCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Eu–B bond lengths are 3.05 Å. Ce3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Ce–B bond lengths are 3.05 Å. There are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Eu3+, two equivalent Ce3+, and five B+0.50- atoms. There is one shorter (1.66 Å) and four longer (1.76 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Eu3+, two equivalent Ce3+, and five B+0.50- atoms. There is one shorter (1.66 Å) and two longer (1.76 Å) B–B bond length.