cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652250
title: Materials Data on LiPa by Materials Project

description: LiPa is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Pa atoms to form LiLi6Pa6 cuboctahedra that share corners with eighteen equivalent LiLi6Pa6 cuboctahedra, edges with six equivalent LiLi6Pa6 cuboctahedra, edges with twelve equivalent PaLi6Pa6 cuboctahedra, faces with eight equivalent LiLi6Pa6 cuboctahedra, and faces with twelve equivalent PaLi6Pa6 cuboctahedra. All Li–Li bond lengths are 3.04 Å. All Li–Pa bond lengths are 3.34 Å. Pa is bonded to six equivalent Li and six equivalent Pa atoms to form PaLi6Pa6 cuboctahedra that share corners with eighteen equivalent PaLi6Pa6 cuboctahedra, edges with six equivalent PaLi6Pa6 cuboctahedra, edges with twelve equivalent LiLi6Pa6 cuboctahedra, faces with eight equivalent PaLi6Pa6 cuboctahedra, and faces with twelve equivalent LiLi6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.04 Å.
DOI: 10.17188/1652251
title: Materials Data on Eu2GaAg3 by Materials Project

description: Eu2Ag3Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to nine Ag and three equivalent Ga atoms. There are a spread of Eu–Ag bond distances ranging from 3.21–3.52 Å. There are one shorter (3.32 Å) and two longer (3.53 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to nine Ag and three equivalent Ga atoms. There are a spread of Eu–Ag bond distances ranging from 3.24–3.52 Å. There are one shorter (3.31 Å) and two longer (3.32 Å) Eu–Ga bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Eu, three Ag, and one Ga atom. There are two shorter (2.85 Å) and one longer (3.00 Å) Ag–Ag bond lengths. The Ag–Ga bond length is 2.72 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Eu, two Ag, and two equivalent Ga atoms. The Ag–Ag bond length is 2.85 Å. Both Ag–Ga bond lengths are 2.72 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Eu, three Ag, and one Ga atom. The Ag–Ga bond length is 2.80 Å. Ga is bonded in a 10-coordinate geometry to six Eu and four Ag atoms.
DOI: 10.17188/1652253
title: Materials Data on Tm5Ge3 by Materials Project

description: Tm5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Tm–Ge bond lengths are 3.02 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five equivalent Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.89–3.40 Å. Ge is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1652254
title: Materials Data on CeInCu by Materials Project

description: CeCuIn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Cu and six equivalent In atoms to form a mixture of face and edge-sharing CeIn6Cu6 cuboctahedra. All Ce–Cu bond lengths are 3.26 Å. All Ce–In bond lengths are 3.26 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Cu–In bond lengths are 2.75 Å. In is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cu atoms.
DOI: 10.17188/1652255
title: Materials Data on Ca3(TiN2)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: 10.17188/1652256
title: Materials Data on TbAlPt by Materials Project

description: TbPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Tb–Pt bond distances ranging from 2.87–3.12 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.28 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.67 Å. Al is bonded in a 4-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.
DOI: 10.17188/1652257
title: Materials Data on UH2C(OF)3 by Materials Project

description: UCH2(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of U–O bond distances ranging from 2.45–2.47 Å. There are a spread of U–F bond distances ranging from 2.26–2.48 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 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 0.98 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent U3+ atoms.
DOI: 10.17188/1652258
title: Materials Data on CrBPbO4 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: 10.17188/1652259
title: Materials Data on DyFeNi by Materials Project

description: DyFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Dy–Dy bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Dy–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.11 Å) Dy–Ni bond lengths. Fe is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Ni atoms to form FeDy6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiDy6Fe4Ni2 cuboctahedra, corners with ten equivalent FeDy6Fe2Ni4 cuboctahedra, edges with six equivalent FeDy6Fe2Ni4 cuboctahedra, faces with six equivalent FeDy6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiDy6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. All Fe–Ni bond lengths are 2.56 Å. Ni is bonded to six equivalent Dy, four equivalent Fe, and two equivalent Ni atoms to form NiDy6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeDy6Fe2Ni4 cuboctahedra, corners with ten equivalent NiDy6Fe4Ni2 cuboctahedra, edges with six equivalent NiDy6Fe4Ni2 cuboctahedra, faces with six equivalent NiDy6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeDy6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å.
DOI: 10.17188/1652260
title: Materials Data on CrSiOs2 by Materials Project

description: CrOs2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrOs2Si ribbons oriented in the (1, 0, 0) direction. Cr3+ is bonded in a linear geometry to two equivalent Os+0.50+ atoms. Both Cr–Os bond lengths are 2.21 Å. Os+0.50+ is bonded in a linear geometry to one Cr3+ and one Si4- atom. The Os–Si bond length is 2.26 Å. Si4- is bonded in a linear geometry to two equivalent Os+0.50+ atoms.
DOI: 10.17188/1652261
title: Materials Data on ZrBrN by Materials Project

description: ZrNBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNBr sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- and three equivalent Br1- atoms. All Zr–N bond lengths are 2.10 Å. All Zr–Br bond lengths are 2.87 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1652262
title: Materials Data on Li2LaAl by Materials Project

description: Li2LaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2LaAl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one La and one Al atom. The Li–La bond length is 3.18 Å. The Li–Al bond length is 2.79 Å. La is bonded in a linear geometry to two equivalent Li atoms. Al is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1652263
title: Materials Data on LiZn2Ag by Materials Project

description: LiAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAgZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.63 Å. Ag is bonded in a linear geometry to two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.60 Å. Zn is bonded in a linear geometry to one Li and one Ag atom.
DOI: 10.17188/1652264
title: Materials Data on LiNi2P3O10 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: 10.17188/1652265
title: Materials Data on CrGa4 by Materials Project

description: CrGa4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Cr–Ga bond lengths are 2.46 Å. Ga is bonded in a distorted linear geometry to two equivalent Cr and six equivalent Ga atoms. All Ga–Ga bond lengths are 2.84 Å.
DOI: 10.17188/1652267
title: Materials Data on GaGe3 by Materials Project

description: GaGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to twelve equivalent Ge atoms to form GaGe12 cuboctahedra that share corners with twelve equivalent GaGe12 cuboctahedra, edges with twenty-four equivalent GeGa4Ge8 cuboctahedra, faces with six equivalent GaGe12 cuboctahedra, and faces with twelve equivalent GeGa4Ge8 cuboctahedra. All Ga–Ge bond lengths are 3.03 Å. Ge is bonded to four equivalent Ga and eight equivalent Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with twelve equivalent GeGa4Ge8 cuboctahedra, edges with eight equivalent GaGe12 cuboctahedra, edges with sixteen equivalent GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with fourteen equivalent GeGa4Ge8 cuboctahedra. All Ge–Ge bond lengths are 3.03 Å.
DOI: 10.17188/1652268
title: Materials Data on TmRu3 by Materials Project

description: TmRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ru atoms to form a mixture of corner and face-sharing TmRu12 cuboctahedra. All Tm–Ru bond lengths are 2.84 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Tm atoms.
DOI: 10.17188/1652269
title: Materials Data on La3Nd(GaO3)4 by Materials Project

description: NdLa3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.04 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.
DOI: 10.17188/1652270
title: Materials Data on Nb8S8O45 by Materials Project

description: (Nb2S2O11)8O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Nb2S2O11 framework. In the Nb2S2O11 framework, there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.93 Å) and three longer (2.09 Å) Nb–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of S–O bond distances ranging from 1.42–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is one shorter (1.42 Å) and three longer (1.51 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a linear geometry to two Nb atoms. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom.
DOI: 10.17188/1652272
title: Materials Data on CeEuAl4 by Materials Project

description: EuCeAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Al atoms. All Eu–Ce bond lengths are 3.46 Å. All Eu–Al bond lengths are 3.31 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Eu and twelve equivalent Al atoms. All Ce–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Eu, three equivalent Ce, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlCe3Eu3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1652273
title: Materials Data on In2GaS4 by Materials Project

description: In2GaS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In2GaS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.72 Å) and three longer (2.74 Å) In–S bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.50 Å) and three longer (2.53 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.33 Å) and three longer (2.42 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.50+ atoms. In the second S2- site, S2- is bonded to three equivalent In+2.50+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In+2.50+ atoms.
DOI: 10.17188/1652274
title: Materials Data on NaTi3FeO8 by Materials Project

description: NaTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Fe–O bond distances ranging from 1.93–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to two Ti4+ and two equivalent Fe3+ atoms to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.
DOI: 10.17188/1652275
title: Materials Data on CaSm4(HO2)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