cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708716
title: Materials Data on Ce4GaSbS9 by Materials Project

description: Ce4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–2.93 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–2.94 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.78–2.88 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.34 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.81 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Ce3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 trigonal pyramids.
DOI: 10.17188/1708717
title: Materials Data on Li4Co2Si3O10 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: 10.17188/1708718
title: Materials Data on CoNF3 by Materials Project

description: (CoF3)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one CoF3 framework. In the CoF3 framework, Co2+ is bonded to six equivalent F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.88 Å. F1- is bonded in a linear geometry to two equivalent Co2+ atoms.
DOI: 10.17188/1708719
title: Materials Data on Tb3Cu3Sb4 by Materials Project

description: Tb3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.29 Å) and four longer (3.36 Å) Tb–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.67 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Tb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1708720
title: Materials Data on Ag2TeO4 by Materials Project

description: Ag2TeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–3.01 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.93 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.97 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.87 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in a tetrahedral geometry to four O2- atoms. All Te–O bond lengths are 1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom.
DOI: 10.17188/1708721
title: Materials Data on Cs7Co4F15 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: 10.17188/1708723
title: Materials Data on Y2CuAg by Materials Project

description: Y2AgCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AgCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ag and one Cu atom. The Y–Ag bond length is 2.96 Å. The Y–Cu bond length is 2.55 Å. Ag is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1708724
title: Materials Data on Na by Materials Project

description: Na crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one Na framework. In the Na framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent Na atoms. All Na–Na bond lengths are 3.06 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to four Na atoms. All Na–Na bond lengths are 3.43 Å.
DOI: 10.17188/1708725
title: Materials Data on LiAlFeO3 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: 10.17188/1708726
title: Materials Data on CeCO by Materials Project

description: CeOC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to four equivalent C2- and four equivalent O2- atoms. There are a spread of Ce–C bond distances ranging from 2.64–2.73 Å. There are three shorter (2.36 Å) and one longer (2.38 Å) Ce–O bond lengths. C2- is bonded to four equivalent Ce4+ and one C2- atom to form distorted CCe4C trigonal bipyramids that share corners with ten equivalent OCe4 tetrahedra, corners with six equivalent CCe4C trigonal bipyramids, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent CCe4C trigonal bipyramids. The C–C bond length is 1.29 Å. O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with six equivalent OCe4 tetrahedra, corners with ten equivalent CCe4C trigonal bipyramids, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent CCe4C trigonal bipyramids.
DOI: 10.17188/1708727
title: Materials Data on MnCrN2 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: 10.17188/1708728
title: Materials Data on Na3TiN2 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: 10.17188/1708729
title: Materials Data on Ti4H3Pd2 by Materials Project

description: Ti4Pd2H3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.87 Å. All Ti–H bond lengths are 2.03 Å. In the second Ti site, Ti is bonded in a linear geometry to two H atoms. There are one shorter (1.89 Å) and one longer (2.20 Å) Ti–H bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Pd–H bond lengths are 2.02 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.86 Å. Both Pd–H bond lengths are 2.24 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ti and four equivalent Pd atoms to form HTi2Pd4 octahedra that share corners with four equivalent HTi2Pd4 octahedra, corners with two equivalent HTi5Pd square pyramids, and edges with four equivalent HTi2Pd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share a cornercorner with one HTi2Pd4 octahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708730
title: Materials Data on Li2Mg(HN)2 by Materials Project

description: Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.
DOI: 10.17188/1708731
title: Materials Data on YbUTe6 by Materials Project

description: UYbTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UYbTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.08–3.27 Å. Yb3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Yb–Te bond distances ranging from 3.26–3.37 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.10 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Yb3+ atoms. In the fourth Te1- site, Te1- is bonded to four equivalent U3+ and one Yb3+ atom to form a mixture of distorted edge and corner-sharing TeYbU4 trigonal bipyramids. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms.
DOI: 10.17188/1708732
title: Materials Data on U4TeSe7 by Materials Project

description: U4TeSe7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to one Te2- and eight Se2- atoms. The U–Te bond length is 3.28 Å. There are a spread of U–Se bond distances ranging from 2.84–3.17 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to two equivalent Te2- and seven Se2- atoms. Both U–Te bond lengths are 3.18 Å. There are a spread of U–Se bond distances ranging from 2.87–3.34 Å. In the fourth U4+ site, U4+ is bonded in a 9-coordinate geometry to two equivalent Te2- and seven Se2- atoms. Both U–Te bond lengths are 3.30 Å. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. Te2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent Se2- atoms. Both Te–Se bond lengths are 3.31 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the second Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ and two equivalent Te2- atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms.
DOI: 10.17188/1708733
title: Materials Data on Mg2Ta2VO8 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: 10.17188/1708734
title: Materials Data on VSb3(PO4)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: 10.17188/1708735
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1708736
title: Materials Data on N3Cl by Materials Project

description: ClN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClN3 clusters. there are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a water-like geometry to one N+0.33+ and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.75 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted linear geometry to two N+0.33+ atoms. The N–N bond length is 1.15 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one N+0.33+ atom. Cl1- is bonded in a single-bond geometry to one N+0.33+ atom.
DOI: 10.17188/1708737
title: Materials Data on Rh by Materials Project

description: Rh is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form a mixture of face, edge, and corner-sharing RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.72 Å. In the second Rh site, Rh is bonded to twelve Rh atoms to form a mixture of face, edge, and corner-sharing RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.72 Å.
DOI: 10.17188/1708738
title: Materials Data on UFeCo by Materials Project

description: UFeCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, six equivalent Fe, and six equivalent Co atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) U–U bond lengths. There are four shorter (2.85 Å) and two longer (2.87 Å) U–Fe bond lengths. There are four shorter (2.87 Å) and two longer (2.88 Å) U–Co bond lengths. Fe is bonded to six equivalent U, two equivalent Fe, and four equivalent Co atoms to form FeU6Fe2Co4 cuboctahedra that share corners with eight equivalent CoU6Fe4Co2 cuboctahedra, corners with ten equivalent FeU6Fe2Co4 cuboctahedra, edges with six equivalent FeU6Fe2Co4 cuboctahedra, faces with six equivalent FeU6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoU6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. All Fe–Co bond lengths are 2.45 Å. Co is bonded to six equivalent U, four equivalent Fe, and two equivalent Co atoms to form CoU6Fe4Co2 cuboctahedra that share corners with eight equivalent FeU6Fe2Co4 cuboctahedra, corners with ten equivalent CoU6Fe4Co2 cuboctahedra, edges with six equivalent CoU6Fe4Co2 cuboctahedra, faces with six equivalent CoU6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeU6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.
DOI: 10.17188/1708739
title: Materials Data on Ti2FeB2Ru2Rh3 by Materials Project

description: Ti2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ru, six Rh, and three equivalent B atoms. There are two shorter (2.74 Å) and two longer (2.91 Å) Ti–Ru bond lengths. There are four shorter (2.75 Å) and two longer (2.93 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.54–2.87 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.15 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.56 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. B is bonded in a 9-coordinate geometry to three equivalent Ti, two equivalent Ru, and four Rh atoms.
DOI: 10.17188/1708740
title: Materials Data on ErRu3 by Materials Project

description: ErRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ru atoms to form a mixture of face and corner-sharing ErRu12 cuboctahedra. All Er–Ru bond lengths are 2.85 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Er atoms.
DOI: 10.17188/1708742
title: Materials Data on Na2CaH4(CO4)2 by Materials Project

description: Na2CaH4(CO4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.56 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1708743
title: Materials Data on LiMnPO4 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