cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653773
title: Materials Data on Ba2NdV3O11 by Materials Project

description: Ba2NdV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.75–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom.
DOI: 10.17188/1653774
title: Materials Data on LiSiAu2 by Materials Project

description: LiAu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAu2Si ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Au+1.50+ atoms. Both Li–Au bond lengths are 2.62 Å. Au+1.50+ is bonded in a linear geometry to one Li1+ and one Si4- atom. The Au–Si bond length is 2.32 Å. Si4- is bonded in a linear geometry to two equivalent Au+1.50+ atoms.
DOI: 10.17188/1653775
title: Materials Data on Ti10FeSb5 by Materials Project

description: Ti10FeSb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to one Fe and five Sb atoms. The Ti–Fe bond length is 2.71 Å. There are a spread of Ti–Sb bond distances ranging from 2.76–3.09 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.61 Å. All Ti–Sb bond lengths are 2.76 Å. Fe is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Sb atoms. Both Fe–Sb bond lengths are 2.61 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Ti atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Fe atoms.
DOI: 10.17188/1653776
title: Materials Data on SrLaZnRuO6 by Materials Project

description: SrLaRuZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.83 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.85 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Zn–O bond distances ranging from 2.10–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Zn2+ atom.
DOI: 10.17188/1653777
title: Materials Data on TbCu4Au by Materials Project

description: TbAuCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All Tb–Au bond lengths are 3.09 Å. All Tb–Cu bond lengths are 2.96 Å. Au is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.95 Å. Cu is bonded to three equivalent Tb, three equivalent Au, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu6Au3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.54 Å) Cu–Cu bond lengths.
DOI: 10.17188/1653778
title: Materials Data on Nb4Si7Ni4 by Materials Project

description: Nb4Ni4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent NiSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Nb–Si bond distances ranging from 2.62–2.83 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent NiSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Nb–Si bond distances ranging from 2.64–2.81 Å. Ni1+ is bonded to six Si+1.71- atoms to form distorted NiSi6 octahedra that share corners with six equivalent NiSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NiSi6 octahedra, faces with two equivalent NiSi6 octahedra, and faces with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Ni1+, and one Si+1.71- atom. The Si–Si bond length is 2.35 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+1.71- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Ni1+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1653779
title: Materials Data on CuGeI3 by Materials Project

description: CuGeI3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent I1- atoms. All Cu–I bond lengths are 3.30 Å. Ge2+ is bonded to six I1- atoms to form corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (2.75 Å) and four longer (3.05 Å) Ge–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Ge2+ atoms. In the second I1- site, I1- is bonded to two equivalent Cu1+ and two equivalent Ge2+ atoms to form a mixture of distorted edge and corner-sharing ICu2Ge2 tetrahedra.
DOI: 10.17188/1653780
title: Materials Data on K4Na2FeH3F12 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: 10.17188/1653781
title: Materials Data on DyAlAu by Materials Project

description: DyAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of Dy–Au bond distances ranging from 3.03–3.54 Å. There are a spread of Dy–Al bond distances ranging from 3.14–3.35 Å. Au is bonded in a 9-coordinate geometry to six equivalent Dy and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.64–2.77 Å. Al is bonded in a 4-coordinate geometry to six equivalent Dy and four equivalent Au atoms.
DOI: 10.17188/1653782
title: Materials Data on LiMnP2 by Materials Project

description: LiMnP2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one LiMnP2 ribbon oriented in the (0, 0, 1) direction. Li1+ is bonded in a linear geometry to two equivalent P+1.50- atoms. Both Li–P bond lengths are 2.36 Å. Mn2+ is bonded in a linear geometry to two equivalent P+1.50- atoms. Both Mn–P bond lengths are 2.29 Å. P+1.50- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom.
DOI: 10.17188/1653784
title: Materials Data on ZrCrCuS4 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: 10.17188/1653785
title: Materials Data on TaCr2Re by Materials Project

description: TaCr2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaCr2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Cr atoms. Both Ta–Cr bond lengths are 2.26 Å. Cr is bonded in a linear geometry to one Ta and one Re atom. The Cr–Re bond length is 2.45 Å. Re is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1653787
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1653788
title: Materials Data on Ca7MnN6 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: 10.17188/1653789
title: Materials Data on Li2Mn3CoO8 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: 10.17188/1653790
title: Materials Data on Li2Fe3(MoO4)3 by Materials Project

description: Li2Fe3(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. There are two inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Mo–O bond distances ranging from 1.82–1.87 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of Mo–O bond distances ranging from 1.84–1.93 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mo+4.67+, and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Mo+4.67+, and two equivalent Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mo+4.67+ atom.
DOI: 10.17188/1653791
title: Materials Data on LiV2OF5 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: 10.17188/1653792
title: Materials Data on Sm2Ga2Fe15C by Materials Project

description: Sm2Fe15Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to thirteen Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.38 Å. The Sm–Ga bond length is 3.06 Å. The Sm–C bond length is 2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.59 Å. The Fe–Ga bond length is 2.64 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with seventeen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. The Fe–Ga bond length is 2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Ga, and one C atom. There are two shorter (2.46 Å) and two longer (2.49 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.84 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with sixteen FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3GaFe8 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3GaFe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with twelve FeSm3GaFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm3GaFe8 cuboctahedra, and faces with twelve FeSm3GaFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with six FeSm3GaFe8 cuboctahedra, faces with fourteen FeSm3GaFe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.59 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm3GaFe8 cuboctahedra, edges with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with eight FeSm3GaFe8 cuboctahedra.
DOI: 10.17188/1653793
title: Materials Data on CrSnRh2 by Materials Project

description: CrRh2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.73 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.73 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1653794
title: Materials Data on K2TaNbO6 by Materials Project

description: K2TaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.87 Å) K–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ta5+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms.