cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308963
title: Materials Data on PF5 by Materials Project

description: PF5 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two phosphorus pentafluoride molecules. P5+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There is three shorter (1.56 Å) and two longer (1.61 Å) P–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1308965
title: Materials Data on Li2Cu2(SO4)3 by Materials Project

description: Li2Cu2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.19 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Cu2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one S6+ atom.
DOI: 10.17188/1308969
title: Materials Data on KNa2LiZr2(Si2O5)6 by Materials Project

description: KNa2LiZr2(Si2O5)6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.08–3.10 Å. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.06 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1308971
title: Materials Data on Cu2(SO4)3 by Materials Project

description: Cu2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Cu3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom.
DOI: 10.17188/1308972
title: Materials Data on Li9V6(P8O29)2 (SG:1) 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: 10.17188/1308973
title: Materials Data on Na6Mn2P(CO4)4 (SG:203) 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: 10.17188/1308974
title: Materials Data on V3FeSn2(PO4)6 (SG:146) 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: 10.17188/1308981
title: Materials Data on Fe3O5F (SG: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: 10.17188/1308982
title: Materials Data on Mn6O5F7 (SG:1) 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: 10.17188/1308983
title: Materials Data on Co2OF3 (SG:1) 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: 10.17188/1308984
title: Materials Data on LiMnPO4 (SG:173) 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: 10.17188/1308985
title: Materials Data on Li4V3P8O29 (SG:1) 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: 10.5281/zenodo.4482035
title: Coupled Thermomechanical Responses of Zirconium Al-loy System Claddings under Neutron Irradiation.

description: These files contains raw data used to generate the results of this paper.
DOI: 10.17188/1308986
title: Materials Data on LiNiPO4 (SG:14) 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: 10.5281/zenodo.4482034
title: Coupled Thermomechanical Responses of Zirconium Al-loy System Claddings under Neutron Irradiation.

description: These files contains raw data used to generate the results of this paper.
DOI: 10.17188/1308990
title: Materials Data on Li4Fe2(PO4)3 (SG:60) 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: 10.17188/1308991
title: Materials Data on Li3Cr2(PO4)3 (SG:1) 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: 10.17188/1308992
title: Materials Data on Mn3Nb2Co3O16 (SG:8) 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: 10.17188/1308993
title: Materials Data on Li3Mn4(BO3)4 (SG: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: 10.17188/1308994
title: Materials Data on Li3Mn2(PO4)3 (SG:5) 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: 10.17188/1308995
title: Materials Data on Cr(SO4)2 (SG:61) 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: 10.17188/1308996
title: Materials Data on LiFeSiO4 (SG:33) 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: 10.17188/1308997
title: Materials Data on Li2Fe2(PO4)3 (SG:60) 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: 10.17188/1308998
title: Materials Data on Co21O40 (SG:82) 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: 10.17188/1308999
title: Materials Data on Li7V3P8O29 (SG:1) 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: 10.17188/1309000
title: Materials Data on Li9Nb10Cr6(PO4)24 (SG:1) 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: 10.17188/1309001
title: Materials Data on Fe3Ni2P6WO24 (SG:146) 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: 10.17188/1309002
title: Materials Data on Co3Ni3(TeO8)2 (SG:8) 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: 10.17188/1309003
title: Materials Data on Fe2S by Materials Project

description: FeFeS crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.21–2.42 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.24 Å) and two longer (2.32 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to three S atoms. There are one shorter (2.22 Å) and two longer (2.56 Å) Fe–S bond lengths. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.23 Å) Fe–S bond lengths. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.19 Å) and one longer (2.20 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Fe–S bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–S bond lengths. In the thirteenth Fe site, Fe is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.21 Å) and two longer (2.35 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.18 Å) and one longer (2.20 Å) Fe–S bond lengths. There are seven inequivalent S sites. In the first S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the second S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the third S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fourth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fifth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the sixth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the seventh S site, S is bonded in a 7-coordinate geometry to seven Fe atoms.
DOI: 10.17188/1309004
title: Materials Data on BaNd2PdO5 by Materials Project

description: Nd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.99 Å) and eight longer (3.03 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Pd2+ atom.
DOI: 10.17188/1309005
title: Materials Data on BaSm2PdO5 by Materials Project

description: BaSm2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.98 Å) and eight longer (3.01 Å) Ba–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.58 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sm3+ atoms to form distorted corner-sharing OBa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Sm3+, and one Pd2+ atom.
DOI: 10.17188/1309006
title: Materials Data on ErNi5 by Materials Project

description: ErNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.79 Å) and twelve longer (3.12 Å) Er–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiEr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. All Ni–Ni bond lengths are 2.79 Å.
DOI: 10.17188/1309007
title: Materials Data on Ca(Mo3S4)2 by Materials Project

description: CaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.11 Å) Ca–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four equivalent Mo+2.33+ atoms.