cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666851
title: Materials Data on CsYb2Cu3Se5 by Materials Project

description: CsYb2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.48–3.77 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent YbSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Yb–Se bond distances ranging from 2.85–2.97 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are two shorter (2.33 Å) and two longer (2.87 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent YbSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent YbSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Yb3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsYb3Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1666852
title: Materials Data on GeH4 by Materials Project

description: GeH4 is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four germanium molecules and eight hydrogen molecules.
DOI: 10.17188/1666853
title: Materials Data on Na2MoO4 by Materials Project

description: Na2MoO4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.62 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo tetrahedra.
DOI: 10.17188/1666854
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1666855
title: Materials Data on Cs(WO3)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: 10.17188/1666856
title: Materials Data on CeMn5Co7 by Materials Project

description: CeCo7Mn5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to ten Mn and ten Co atoms. There are two shorter (3.02 Å) and eight longer (3.17 Å) Ce–Mn bond lengths. There are a spread of Ce–Co bond distances ranging from 2.97–3.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ce, three Mn, and seven Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.29–2.37 Å. There are a spread of Mn–Co bond distances ranging from 2.39–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Ce, four equivalent Mn, and six Co atoms to form distorted edge-sharing MnCe2Mn4Co6 cuboctahedra. There are a spread of Mn–Co bond distances ranging from 2.53–2.70 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Ce, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.84 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Ce, six Mn, and seven Co atoms. There are two shorter (2.57 Å) and four longer (2.85 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 10-coordinate geometry to one Ce, five Mn, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.69 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, five Mn, and five Co atoms.
DOI: 10.17188/1666857
title: Materials Data on KRbNa2 by Materials Project

description: RbKNa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbKNa2 ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to two equivalent Na atoms. Both Rb–Na bond lengths are 3.92 Å. K is bonded in a linear geometry to two equivalent Na atoms. Both K–Na bond lengths are 3.88 Å. Na is bonded in a linear geometry to one Rb and one K atom.
DOI: 10.17188/1666858
title: Materials Data on CdGa4As4S by Materials Project

description: CdGa4As4S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to one As3- and three equivalent S2- atoms to form CdAsS3 tetrahedra that share corners with six equivalent CdAsS3 tetrahedra and corners with six GaAs4 tetrahedra. The Cd–As bond length is 2.61 Å. All Cd–S bond lengths are 2.59 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.50 Å. In the third Ga3+ site, Ga3+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.50 Å. In the fourth Ga3+ site, Ga3+ is bonded to three equivalent As3- and one S2- atom to form GaAs3S tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. The Ga–S bond length is 2.33 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form AsCdGa3 tetrahedra that share corners with three equivalent SCd3Ga tetrahedra and corners with nine AsGa4 tetrahedra. In the second As3- site, As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. In the third As3- site, As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As3- site, As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with three equivalent SCd3Ga tetrahedra and corners with nine AsGa4 tetrahedra. S2- is bonded to three equivalent Cd2+ and one Ga3+ atom to form SCd3Ga tetrahedra that share corners with six AsGa4 tetrahedra and corners with six equivalent SCd3Ga tetrahedra.
DOI: 10.17188/1666859
title: Materials Data on Sr4LaMn5O13 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: 10.17188/1666860
title: Materials Data on Sr2FeCoO6 by Materials Project

description: Sr2FeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Sr–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four equivalent Sr, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Co atoms.
DOI: 10.17188/1666862
title: Materials Data on Ba6Na2V2Sb2O17 by Materials Project

description: Na2Ba6V2Sb2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.27 Å) and three longer (2.42 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.92 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent SbO6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.94 Å) and three longer (2.12 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Sb5+ atom.
DOI: 10.17188/1666863
title: Materials Data on Li2VSi7O16 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: 10.17188/1666864
title: Materials Data on K3Lu(BO3)2 by Materials Project

description: K3Lu(BO3)2 crystallizes in the orthorhombic Pnnm 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 2.74–2.78 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.72 Å) and two longer (2.78 Å) K–O bond lengths. Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.22 Å) and four longer (2.24 Å) Lu–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Lu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Lu3+, and one B3+ atom.
DOI: 10.17188/1666865
title: Materials Data on SrSO4 by Materials Project

description: SrSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one S6+ atom.
DOI: 10.17188/1666866
title: Materials Data on Ac2Mg by Materials Project

description: Mg(Ac)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg(Ac)2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Ac atoms. There are a spread of Mg–Ac bond distances ranging from 3.53–3.67 Å. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Ac site, Ac is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1666867
title: Materials Data on Zr5CdSb2 by Materials Project

description: Zr5CdSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Zr and four equivalent Sb atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Sb bond lengths are 2.97 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Cd and four equivalent Sb atoms. Both Zr–Cd bond lengths are 3.03 Å. There are a spread of Zr–Sb bond distances ranging from 2.99–3.23 Å. Cd is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Cd atoms. Both Cd–Cd bond lengths are 2.81 Å. Sb is bonded in a 10-coordinate geometry to ten Zr atoms.
DOI: 10.17188/1666869
title: Materials Data on Li3AuF6 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: 10.17188/1666870
title: Materials Data on Nd3InS6 by Materials Project

description: Nd3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–2.98 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.13 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.83–2.99 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent NdS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded to three Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with five SNd3In2 trigonal bipyramids, corners with three equivalent SNd3In trigonal pyramids, edges with four equivalent SNd4In square pyramids, and edges with three SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ and one In3+ atom to form distorted SNd4In square pyramids that share a cornercorner with one SNd4In square pyramid, corners with four equivalent SNd5 trigonal bipyramids, corners with two equivalent SNd3In trigonal pyramids, edges with two equivalent SNd4In square pyramids, and edges with five SNd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Nd3+ and one In3+ atom to form distorted SNd3In trigonal pyramids that share corners with two equivalent SNd4In square pyramids, corners with five SNd3In2 trigonal bipyramids, corners with three equivalent SNd3In trigonal pyramids, and a faceface with one SNd5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, a cornercorner with one SNd3In2 trigonal bipyramid, corners with two equivalent SNd3In trigonal pyramids, an edgeedge with one SNd4In square pyramid, edges with four SNd3In2 trigonal bipyramids, and a faceface with one SNd3In trigonal pyramid.
DOI: 10.17188/1666871
title: Materials Data on EuHgO3 by Materials Project

description: EuHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent O atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent HgO6 octahedra. All Eu–O bond lengths are 3.00 Å. Hg is bonded to six equivalent O atoms to form HgO6 octahedra that share corners with six equivalent HgO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–O bond lengths are 2.12 Å. O is bonded to four equivalent Eu and two equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing OEu4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.