cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719828
title: Materials Data on K2UMo2HO10 by Materials Project

description: K2UMo2HO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 3.11 Å. There are a spread of K–O bond distances ranging from 2.77–3.47 Å. U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.44 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. H1+ is bonded in a 1-coordinate geometry to one K1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U5+, and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one U5+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U5+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom.
DOI: 10.17188/1719829
title: Materials Data on KAsW2O9 by Materials Project

description: KW2AsO9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.76–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.76–2.18 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one As5+ atom.
DOI: 10.17188/1719830
title: Materials Data on Li2Cr(Si2O5)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: 10.17188/1719831
title: Materials Data on NaBe4SbO7 by Materials Project

description: NaBe4SbO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with twelve BeO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.29 Å) Na–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with six BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Be–O bond distances ranging from 1.59–1.74 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with six equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is three shorter (1.61 Å) and one longer (1.66 Å) Be–O bond length. Sb5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Be2+ atoms. In the second O2- site, O2- is bonded to one Na1+, two equivalent Be2+, and one Sb5+ atom to form ONaBe2Sb trigonal pyramids that share corners with two equivalent OBe4 tetrahedra, corners with two equivalent ONaBe2Sb trigonal pyramids, and edges with two equivalent ONaBe2Sb trigonal pyramids. In the third O2- site, O2- is bonded to four Be2+ atoms to form corner-sharing OBe4 tetrahedra.
DOI: 10.17188/1719832
title: Materials Data on YMg by Materials Project

description: MgY is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY12 cuboctahedra, and faces with thirteen MgY3Mg9 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with eighteen MgY3Mg9 cuboctahedra, faces with two equivalent YY9Mg3 cuboctahedra, and faces with eighteen MgY3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.45 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with eighteen YY12 cuboctahedra, faces with two equivalent MgY3Mg9 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.58 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve YY12 cuboctahedra, faces with seven MgY3Mg9 cuboctahedra, and faces with thirteen YY12 cuboctahedra. All Y–Y bond lengths are 3.45 Å.
DOI: 10.17188/1719833
title: Materials Data on MnAg2Sn3S8 by Materials Project

description: Ag2MnSn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent AgS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Mn–S bond lengths are 2.57 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent MnS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.52 Å) and one longer (2.57 Å) Ag–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.60 Å) and two longer (2.65 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mn2+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent Sn4+ atoms.
DOI: 10.17188/1719834
title: Materials Data on Ba5Tm2ZrAl2O13 by Materials Project

description: Ba5Tm2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, faces with four equivalent TmO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.77 Å) and six longer (3.04 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.91 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.21 Å) and three longer (2.24 Å) Tm–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent TmO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Tm3+, and one Zr4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4TmZr octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tm3+, and one Al3+ atom.
DOI: 10.17188/1719835
title: Materials Data on RbFe5O8 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: 10.17188/1719836
title: Materials Data on PrMoClO4 by Materials Project

description: PrMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are two shorter (3.00 Å) and one longer (3.13 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1719837
title: Materials Data on LiCr2O4 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: 10.17188/1719838
title: Materials Data on Cr3NiTe2(PO4)6 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: 10.17188/1719840
title: Materials Data on Nb3AlN4 by Materials Project

description: Nb3AlN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent NbN6 octahedra, corners with three equivalent AlN6 octahedra, edges with three equivalent AlN6 octahedra, and edges with nine NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (2.20 Å) and three longer (2.29 Å) Nb–N bond lengths. In the second Nb3+ site, Nb3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.20 Å. Al3+ is bonded to six equivalent N3- atoms to form AlN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–N bond lengths are 2.07 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to three equivalent Nb3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing NNb3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1719841
title: Materials Data on Li4Co3P4O15 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: 10.17188/1719842
title: Materials Data on Sr5Re3IO15 by Materials Project

description: Sr5Re3O15I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- and one I1- atom. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. The Sr–I bond length is 3.34 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- and two equivalent I1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.21 Å. There are one shorter (3.34 Å) and one longer (3.80 Å) Sr–I bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.79 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.88 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. I1- is bonded in a 3-coordinate geometry to four Sr2+ atoms.
DOI: 10.17188/1719843
title: Materials Data on TaCr3(AgS4)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: 10.17188/1719844
title: Materials Data on H10C4SN2 by Materials Project

description: C4N2H10S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight trimethylthiourea molecules.
DOI: 10.17188/1719845
title: Materials Data on Gd2(WO4)3 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: 10.17188/1719846
title: Materials Data on RuRh4 by Materials Project

description: RuRh4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Rh atoms to form RuRu6Rh6 cuboctahedra that share corners with six equivalent RuRu6Rh6 cuboctahedra, corners with six RhRh12 cuboctahedra, edges with six equivalent RuRu6Rh6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with six equivalent RuRu6Rh6 cuboctahedra, and faces with twelve equivalent RhRu3Rh9 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å. All Ru–Rh bond lengths are 2.68 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent Ru and nine Rh atoms to form RhRu3Rh9 cuboctahedra that share corners with twelve RhRu3Rh9 cuboctahedra, edges with six equivalent RuRu6Rh6 cuboctahedra, edges with eighteen RhRu3Rh9 cuboctahedra, faces with six equivalent RuRu6Rh6 cuboctahedra, and faces with twelve RhRu3Rh9 cuboctahedra. There are six shorter (2.72 Å) and three longer (2.75 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with three equivalent RuRu6Rh6 cuboctahedra, corners with nine RhRu3Rh9 cuboctahedra, edges with three equivalent RuRu6Rh6 cuboctahedra, edges with twenty-one RhRu3Rh9 cuboctahedra, and faces with eighteen RhRu3Rh9 cuboctahedra. There are three shorter (2.70 Å) and six longer (2.72 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with three equivalent RuRu6Rh6 cuboctahedra, corners with nine RhRu3Rh9 cuboctahedra, edges with three equivalent RuRu6Rh6 cuboctahedra, edges with twenty-one RhRu3Rh9 cuboctahedra, and faces with eighteen RhRu3Rh9 cuboctahedra. There are six shorter (2.72 Å) and three longer (2.75 Å) Rh–Rh bond lengths. In the fourth Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with three equivalent RuRu6Rh6 cuboctahedra, corners with nine RhRh12 cuboctahedra, edges with three equivalent RuRu6Rh6 cuboctahedra, edges with twenty-one RhRh12 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.70–2.75 Å.