cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700800
title: Materials Data on Tb2Fe17C3 by Materials Project

description: Tb2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.09 Å) and three longer (3.33 Å) Tb–Fe bond lengths. All Tb–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with four equivalent FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, faces with four equivalent FeTb2Fe10 cuboctahedra, and faces with four equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with two equivalent FeTb2Fe10 cuboctahedra, corners with four equivalent CTb2Fe4 octahedra, and faces with four equivalent FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1700801
title: Materials Data on Li3Co(NiO3)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: 10.17188/1700803
title: Materials Data on Na3CrBPO7 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: 10.17188/1700804
title: Materials Data on LaFePO 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: 10.17188/1700805
title: Materials Data on Li4V(TeO4)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: 10.17188/1700806
title: Materials Data on Sm2Sb5 by Materials Project

description: Sm2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.34 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.39 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.24–3.43 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.18–3.38 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (2.97 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (3.04 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Sm3+ and three Sb+1.20- atoms. The Sb–Sb bond length is 2.86 Å. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.26 Å. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded to six Sm3+ atoms to form distorted face-sharing SbSm6 pentagonal pyramids. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Sb+1.20- atoms. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 3-coordinate geometry to three Sb+1.20- atoms.
DOI: 10.17188/1700807
title: Materials Data on Ce2Fe17C3 by Materials Project

description: Ce2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.06 Å) and three longer (3.32 Å) Ce–Fe bond lengths. All Ce–C bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent CCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent CCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1700808
title: Materials Data on Gd2Sc3Si4 by Materials Project

description: Gd2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 2.90–3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.74–2.94 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.69–2.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Gd, six Sc, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1700811
title: Materials Data on ErZrRu2 by Materials Project

description: ErZrRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.88 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.88 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Zr atoms.
DOI: 10.17188/1700812
title: Materials Data on Na8PtO6 by Materials Project

description: Na8PtO6 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, 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 2.24–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. Pt4+ is bonded to six O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pt–O bond distances ranging from 2.07–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pt4+ atoms to form ONa4Pt2 octahedra that share corners with two equivalent ONa4Pt2 octahedra and edges with eight equivalent ONa5Pt octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form ONa5Pt octahedra that share corners with five equivalent ONa5Pt octahedra and edges with five ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–24°.
DOI: 10.17188/1700813
title: Materials Data on TbBiPd2 by Materials Project

description: TbPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Tb–Pd bond lengths are 3.02 Å. All Tb–Bi bond lengths are 3.48 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Pd–Bi bond lengths are 3.02 Å. Bi is bonded in a 8-coordinate geometry to six equivalent Tb and eight equivalent Pd atoms.
DOI: 10.17188/1700815
title: Materials Data on HfO3F4 by Materials Project

description: (Hf(OF2)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two Hf(OF2)2 ribbons oriented in the (1, 0, 0) direction. In each Hf(OF2)2 ribbon, Hf is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.95–2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are four inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the third F site, F is bonded in a single-bond geometry to one Hf atom. In the fourth F site, F is bonded in a single-bond geometry to one Hf atom.
DOI: 10.17188/1700816
title: Materials Data on LiNiPO4 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: 10.17188/1700817
title: Materials Data on Li2MnV3O8 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: 10.17188/1700818
title: Materials Data on LiGeO3 by Materials Project

description: LiGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent O atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Li–O bond lengths are 2.64 Å. Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.86 Å. O is bonded in a linear geometry to four equivalent Li and two equivalent Ge atoms.
DOI: 10.17188/1700820
title: Materials Data on Mg2Sb3 by Materials Project

description: Mg2Sb3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven Sb+1.33- atoms. There are a spread of Mg–Sb bond distances ranging from 2.98–3.32 Å. There are two inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four equivalent Mg2+ and three equivalent Sb+1.33- atoms. All Sb–Sb bond lengths are 2.97 Å. In the second Sb+1.33- site, Sb+1.33- is bonded to six equivalent Mg2+ atoms to form distorted edge-sharing SbMg6 octahedra.
DOI: 10.17188/1700821
title: Materials Data on Tb2MnNiO6 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: 10.17188/1700822
title: Materials Data on LiFeP2H5O9 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: 10.17188/1700823
title: Materials Data on Ba2UCuO6 by Materials Project

description: Ba2UCuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.16 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.04 Å) and four longer (2.11 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.02 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one U6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4UCu octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Cu2+ atom.
DOI: 10.17188/1700824
title: Materials Data on Sr2AlGaFe2O7 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: 10.17188/1700825
title: Materials Data on Li3Nb(NiO2)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: 10.17188/1700826
title: Materials Data on SnO 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: 10.17188/1700827
title: Materials Data on Pr14Ag51 by Materials Project

description: Ag51Pr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.18–3.44 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.17–3.40 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.19–3.65 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.05–3.45 Å. In the fifth Pr site, Pr is bonded in a 9-coordinate geometry to fifteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.19–3.41 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Pr and eight Ag atoms. There are two shorter (2.79 Å) and six longer (3.00 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Pr and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.28 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.23 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Pr and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.10 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Pr and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.19 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Pr and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.02 Å. In the tenth Ag site, Ag is bonded to four Pr and eight Ag atoms to form a mixture of edge and face-sharing AgPr4Ag8 cuboctahedra. There are one shorter (2.81 Å) and one longer (2.82 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Pr and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Pr and eight Ag atoms to form a mixture of edge and face-sharing AgPr4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Pr and six Ag atoms. Both Ag–Ag bond lengths are 2.87 Å.
DOI: 10.17188/1700828
title: Materials Data on Nd2InNi2 by Materials Project

description: Nd2Ni2In crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.92 Å) and four longer (2.97 Å) Nd–Ni bond lengths. There are two shorter (3.35 Å) and two longer (3.42 Å) Nd–In bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.53 Å. There are one shorter (2.95 Å) and one longer (3.15 Å) Ni–In bond lengths. In is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of face and corner-sharing InNd8Ni4 cuboctahedra.
DOI: 10.17188/1700829
title: Materials Data on Y2AlPb by Materials Project

description: Y2AlPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AlPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Al and one Pb atom. The Y–Al bond length is 2.91 Å. The Y–Pb bond length is 2.86 Å. Al is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1700830
title: Materials Data on Li2CoO2 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: 10.17188/1700832
title: Materials Data on Ba2AlW3O8 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: 10.17188/1700833
title: Materials Data on Mn5O3F5 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: 10.17188/1700834
title: Materials Data on Dy5Ge3B by Materials Project

description: Dy5BGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Dy–Ge bond lengths are 3.09 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Ge atoms. Both Dy–B bond lengths are 2.60 Å. There are a spread of Dy–Ge bond distances ranging from 3.01–3.52 Å. B is bonded to six equivalent Dy atoms to form face-sharing BDy6 octahedra. Ge is bonded in a 9-coordinate geometry to nine Dy atoms.