cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751021
title: Materials Data on ZrSiW4 by Materials Project

description: ZrW4Si is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Si atoms. All Zr–W bond lengths are 3.13 Å. All Zr–Si bond lengths are 3.27 Å. W is bonded to three equivalent Zr, six equivalent W, and three equivalent Si atoms to form a mixture of face, edge, and corner-sharing WZr3Si3W6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.68 Å) W–W bond lengths. All W–Si bond lengths are 3.13 Å. Si is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms.
DOI: 10.17188/1751022
title: Materials Data on K3Co(NO2)6 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: 10.17188/1751023
title: Materials Data on NaH8Rh(N2O3)4 by Materials Project

description: Na(NO2)6Rh(NH4)2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonium molecules, four rhodium molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.92 Å. N+1.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to one Na1+ and one N+1.50+ atom.
DOI: 10.17188/1751024
title: Materials Data on Li2VCrP2(HO5)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: 10.17188/1751025
title: Materials Data on LaFeGe2O7 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: 10.17188/1751026
title: Materials Data on Li2Fe(Si2O5)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: 10.17188/1751028
title: Materials Data on MnOF 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: 10.17188/1751029
title: Materials Data on HfGaPd2 by Materials Project

description: Pd2HfGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2HfGa ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Pd atoms. Both Hf–Pd bond lengths are 2.33 Å. Pd is bonded in a linear geometry to one Hf and one Ga atom. The Pd–Ga bond length is 2.51 Å. Ga is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1751030
title: Materials Data on U5(PbO11)2 by Materials Project

description: U5(PbO11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three UO6 octahedra, edges with two UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of U–O bond distances ranging from 1.87–2.47 Å. In the second U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of U–O bond distances ranging from 1.89–2.25 Å. In the third U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of U–O bond distances ranging from 1.99–2.14 Å. Pb is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.08–2.39 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a distorted linear geometry to two U atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Pb atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one Pb atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one Pb atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Pb atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one Pb atom.
DOI: 10.17188/1751031
title: Materials Data on SbTe2SeF6 by Materials Project

description: TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1751032
title: Materials Data on SrLaMgTaO6 by Materials Project

description: SrLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.97 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ta5+ atom.
DOI: 10.17188/1751033
title: Materials Data on DyScZn2 by Materials Project

description: DyScZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.00 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 3.00 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sc atoms.
DOI: 10.17188/1751034
title: Materials Data on TiO2 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: 10.17188/1751035
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1751036
title: Materials Data on Ti5CuS10 by Materials Project

description: Ti5CuS10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.43 Å) and two longer (2.44 Å) Ti–S bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.47 Å) and two longer (2.49 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms.
DOI: 10.17188/1751037
title: Materials Data on NaHoF4 by Materials Project

description: NaHoF4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.43 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ho–F bond lengths are 2.29 Å. F1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of corner and edge-sharing FNa2Ho2 tetrahedra.
DOI: 10.17188/1751038
title: Materials Data on NbCr2W by Materials Project

description: NbWCr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbWCr2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Cr atoms. Both Nb–Cr bond lengths are 2.28 Å. W is bonded in a linear geometry to two equivalent Cr atoms. Both W–Cr bond lengths are 2.86 Å. Cr is bonded in a linear geometry to one Nb and one W atom.
DOI: 10.17188/1751039
title: Materials Data on Li7Mn3Co3O16 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: 10.17188/1751040
title: Materials Data on Li3Ti2(NiO4)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: 10.17188/1751041
title: Materials Data on B2O3 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: 10.17188/1751042
title: Materials Data on Mn13Cr3O32 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: 10.17188/1751044
title: Materials Data on NpB4 by Materials Project

description: NpB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Np6+ is bonded in a 12-coordinate geometry to eighteen B+1.50- atoms. There are a spread of Np–B bond distances ranging from 2.70–3.00 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted trigonal planar geometry to six equivalent Np6+ and three B+1.50- atoms. There is two shorter (1.69 Å) and one longer (1.74 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to four equivalent Np6+ and five B+1.50- atoms. There is one shorter (1.60 Å) and four longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Np6+ and five B+1.50- atoms. Both B–B bond lengths are 1.82 Å.
DOI: 10.17188/1751045
title: Materials Data on Ni4(PO4)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: 10.17188/1751046
title: Materials Data on PmSmAl2 by Materials Project

description: SmPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sm–Al bond lengths are 3.19 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.19 Å. Al is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.
DOI: 10.17188/1751047
title: Materials Data on SrPrVO4 by Materials Project

description: SrPrVO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.78 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent V3+ atoms to form distorted OSr2Pr2V2 octahedra that share corners with fourteen OSrPr4V octahedra, edges with two equivalent OSr2Pr2V2 octahedra, and faces with eight OSrPr4V octahedra. The corner-sharing octahedra tilt angles range from 8–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one V3+ atom to form distorted OSrPr4V octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one V3+ atom to form distorted OSr4PrV octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1751048
title: Materials Data on Y(BO2)6 by Materials Project

description: Y(BO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.49 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Y and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Y and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1751050
title: Materials Data on Na3EuV2O8 by Materials Project

description: Na3EuV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.18 Å) and six longer (3.00 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.87 Å. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Eu–O bond lengths are 2.30 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Eu3+, and one V5+ atom.
DOI: 10.17188/1751051
title: Materials Data on Rb2CoF6 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: 10.17188/1751052
title: Materials Data on LiMn3Al2(HO2)6 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