cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711980
title: Materials Data on Ni15O16 by Materials Project

description: Ni15O16 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ni+2.13+ sites. In the first Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.10 Å. In the second Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. All Ni–O bond lengths are 2.10 Å. In the third Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. In the fourth Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.11 Å) Ni–O bond lengths. In the fifth Ni+2.13+ site, Ni+2.13+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with three equivalent ONi6 octahedra, corners with three equivalent ONi5 square pyramids, edges with ten ONi6 octahedra, and edges with two equivalent ONi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Ni+2.13+ atoms to form ONi5 square pyramids that share corners with three equivalent ONi6 octahedra, corners with six equivalent ONi5 square pyramids, edges with six ONi6 octahedra, and edges with two equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra, edges with three equivalent ONi6 octahedra, and edges with nine equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra, edges with nine equivalent ONi6 octahedra, and edges with three equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1711981
title: Materials Data on HoBi3 by Materials Project

description: HoBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Bi atoms to form a mixture of edge, face, and corner-sharing HoBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.61 Å) Ho–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Ho and eight Bi atoms. There are four shorter (3.31 Å) and four longer (3.61 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Ho and eight equivalent Bi atoms.
DOI: 10.17188/1711982
title: Materials Data on Ca2VP3O11 by Materials Project

description: Ca2VP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.13 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V3+, and one P5+ atom.
DOI: 10.17188/1711983
title: Materials Data on Sr2TiFeO6 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: 10.17188/1711984
title: Materials Data on EuYAl6(BO3)8 by Materials Project

description: EuYAl6(BO3)8 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.38 Å) and four longer (2.40 Å) Eu–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.35 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom.
DOI: 10.17188/1711985
title: Materials Data on NaLaS2 by Materials Project

description: NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.97 Å) Na–S bond lengths. La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with four equivalent LaS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.97 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing SNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent La3+ atoms to form SNa4La2 octahedra that share corners with six equivalent SNa4La2 octahedra and edges with twelve SNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711986
title: Materials Data on Mg16Al12V by Materials Project

description: Mg16VAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one V, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.05 Å. The Mg–V bond length is 3.08 Å. All Mg–Al bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.12 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. V is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All V–Al bond lengths are 3.16 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one V, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths.
DOI: 10.17188/1711987
title: Materials Data on V2O5 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: 10.17188/1711988
title: Materials Data on CrAg(SO4)2 by Materials Project

description: CrAg(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Cr–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.51 Å) and four longer (2.64 Å) Ag–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.
DOI: 10.17188/1711989
title: Materials Data on ZrCoSi by Materials Project

description: ZrCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.90–2.92 Å. In the second Zr2+ site, Zr2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.85–3.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.45 Å. In the second Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Zr2+ and six Co2+ atoms to form SiZr6Co6 cuboctahedra that share corners with fourteen SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with four equivalent SiZr6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four Si4- atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with eight SiZr6Co2Si4 cuboctahedra, edges with two equivalent SiZr6Co2Si4 cuboctahedra, and faces with ten SiZr6Co6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.46–2.60 Å. In the third Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiZr6Co2Si4 cuboctahedra that share corners with six SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with eight equivalent SiZr6Co2Si4 cuboctahedra.
DOI: 10.17188/1711990
title: Materials Data on SnNF3 by Materials Project

description: SnNF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sn4+ is bonded to six F1- atoms to form distorted edge-sharing SnF6 pentagonal pyramids. There are a spread of Sn–F bond distances ranging from 2.17–2.20 Å. N1- is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of N–F bond distances ranging from 2.93–3.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn4+ and three equivalent N1- atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn4+ and three equivalent N1- atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn4+ and three equivalent N1- atoms.
DOI: 10.17188/1711991
title: Materials Data on Nd3Y by Materials Project

description: Nd3Y is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with six equivalent NdNd12 cuboctahedra, corners with six equivalent YNd6Y6 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.68 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to nine Nd and three equivalent Y atoms to form NdNd9Y3 cuboctahedra that share corners with eighteen equivalent NdNd9Y3 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with twelve NdNd12 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with fourteen NdNd12 cuboctahedra. All Nd–Nd bond lengths are 3.65 Å. All Nd–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Nd and six equivalent Y atoms to form YNd6Y6 cuboctahedra that share corners with six equivalent NdNd12 cuboctahedra, corners with six equivalent YNd6Y6 cuboctahedra, edges with six equivalent YNd6Y6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, faces with six equivalent YNd6Y6 cuboctahedra, and faces with twelve equivalent NdNd9Y3 cuboctahedra. All Y–Y bond lengths are 3.65 Å.
DOI: 10.17188/1711992
title: Materials Data on ZrSe by Materials Project

description: ZrSe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSe6 pentagonal pyramids. All Zr–Se bond lengths are 2.76 Å. Se2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeZr6 pentagonal pyramids.
DOI: 10.17188/1711993
title: Materials Data on Li4TiV3O10 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: 10.17188/1711994
title: Materials Data on MnVAs2 by Materials Project

description: VMnAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V4+ is bonded to six As3- atoms to form distorted VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–As bond distances ranging from 2.46–2.64 Å. Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–As bond distances ranging from 2.40–2.64 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent V4+ and two equivalent Mn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V4+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1711995
title: Materials Data on V2Se2O9 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: 10.17188/1711996
title: Materials Data on Zn(FeO2)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: 10.17188/1711997
title: Materials Data on TbCr2Si2C by Materials Project

description: TbCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Tb–Si bond lengths are 3.05 Å. Both Tb–C bond lengths are 2.63 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.44 Å. Both Cr–C bond lengths are 1.98 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å. C4- is bonded to two equivalent Tb3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CTb2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711998
title: Materials Data on CsEuTa6Cl18 by Materials Project

description: CsEuTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.85 Å) and six longer (3.99 Å) Cs–Cl bond lengths. Eu is bonded to six equivalent Cl atoms to form EuCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Eu–Cl bond lengths are 2.88 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one EuCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Eu, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.