cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693272
title: Materials Data on Eu3Si6N4O9 by Materials Project

description: Eu3Si6N4O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.60 Å) and three longer (2.75 Å) Eu–O bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Eu–O bond lengths are 2.62 Å. In the third Eu2+ site, Eu2+ is bonded to six O2- atoms to form distorted EuO6 octahedra that share corners with six SiN2O2 tetrahedra. There are three shorter (2.62 Å) and three longer (2.69 Å) Eu–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with five SiN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There is one shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with five SiN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.73 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded to three Eu2+ and one Si4+ atom to form distorted corner-sharing OEu3Si tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one Si4+ atom.
DOI: 10.17188/1693273
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded to four equivalent Sr and eight Mg atoms to form a mixture of distorted corner and face-sharing SrSr4Mg8 cuboctahedra. There are two shorter (3.76 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.53–4.03 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Mg atoms. There are two shorter (3.15 Å) and two longer (3.42 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms. All Mg–Mg bond lengths are 3.42 Å.
DOI: 10.17188/1693274
title: Materials Data on Li4V3O8 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: 10.17188/1693276
title: Materials Data on Sn2Sb2Pb4O13 by Materials Project

description: Pb4Sn2Sb2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent SnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.69 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+, one Sn4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Sn4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.
DOI: 10.17188/1693277
title: Materials Data on Cd2Se3N2O15 by Materials Project

description: Cd2Se3O14N2O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydroxylamine, o-amino- molecules and one Cd2Se3O14 framework. In the Cd2Se3O14 framework, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.39 Å. There are two inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. In the second Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom.
DOI: 10.17188/1693278
title: Materials Data on Na3BrCl2 by Materials Project

description: Na3BrCl2 is Caswellsilverite-like structured and 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 to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaBr3Cl3 octahedra and edges with twelve NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.89 Å. In the second Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.96 Å. All Na–Cl bond lengths are 2.88 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1693279
title: Materials Data on CsMnP by Materials Project

description: CsMnP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CsMnP sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Cs–P bond lengths are 3.51 Å. Mn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. All Mn–P bond lengths are 2.28 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1693280
title: Materials Data on LiY2Zn by Materials Project

description: LiY2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Zn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.17 Å. Y is bonded in a linear geometry to one Li and one Zn atom. The Y–Zn bond length is 2.87 Å. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1693281
title: Materials Data on Ti(NiN)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: 10.17188/1693282
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: 10.17188/1693283
title: Materials Data on Li7Co5O12 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: 10.17188/1693284
title: Materials Data on Ca5MnN4 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: 10.17188/1693285
title: Materials Data on CeB4H2ClO8 by Materials Project

description: CeB4H2O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.81 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ce–Cl bond lengths. There are four inequivalent B3+ sites. In the first 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 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. 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 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1693286
title: Materials Data on LiP2WO7 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: 10.17188/1693287
title: Materials Data on Ca2ZnCd by Materials Project

description: Ca2CdZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Ca–Cd bond lengths are 3.27 Å. All Ca–Zn bond lengths are 3.27 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1693288
title: Materials Data on CdSn3 by Materials Project

description: CdSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Sn atoms to form CdSn12 cuboctahedra that share corners with six equivalent CdSn12 cuboctahedra, corners with twelve equivalent SnCd4Sn8 cuboctahedra, edges with eighteen equivalent SnCd4Sn8 cuboctahedra, faces with eight equivalent CdSn12 cuboctahedra, and faces with twelve equivalent SnCd4Sn8 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.40 Å) Cd–Sn bond lengths. Sn is bonded to four equivalent Cd and eight equivalent Sn atoms to form distorted SnCd4Sn8 cuboctahedra that share corners with four equivalent CdSn12 cuboctahedra, corners with fourteen equivalent SnCd4Sn8 cuboctahedra, edges with six equivalent CdSn12 cuboctahedra, edges with twelve equivalent SnCd4Sn8 cuboctahedra, faces with four equivalent CdSn12 cuboctahedra, and faces with sixteen equivalent SnCd4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.36–3.41 Å.
DOI: 10.17188/1693289
title: Materials Data on Sr4SnN4 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: 10.17188/1693292
title: Materials Data on Eu4PdO7 by Materials Project

description: Eu4PdO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.61 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.89 Å. In the third Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.80 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.66 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ and one Pd2+ atom to form distorted OEu4Pd square pyramids that share a cornercorner with one OEu4Pd square pyramid, corners with six OEu4 tetrahedra, an edgeedge with one OEu4Pd square pyramid, and edges with two equivalent OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with three equivalent OEu4Pd square pyramids, corners with four OEu4 tetrahedra, and edges with three OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Eu3+ atoms. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with four OEu4 tetrahedra, edges with two equivalent OEu4Pd square pyramids, and edges with two OEu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Eu3+ and two Pd2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Pd2+ atom. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with three equivalent OEu4Pd square pyramids, corners with four OEu4 tetrahedra, and edges with three OEu4 tetrahedra.
DOI: 10.17188/1693293
title: Materials Data on U(Ge3Pt)4 by Materials Project

description: U(PtGe3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. U is bonded to twelve equivalent Ge atoms to form UGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All U–Ge bond lengths are 3.33 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent UGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Pt–Ge bond lengths are 2.51 Å. Ge is bonded in a 2-coordinate geometry to one U, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths.
DOI: 10.17188/1693294
title: Materials Data on K by Materials Project

description: K crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight K atoms. There are a spread of K–K bond distances ranging from 4.54–4.66 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K atoms. Both K–K bond lengths are 4.54 Å.
DOI: 10.17188/1693295
title: Materials Data on Cs2MnH12(SO7)2 by Materials Project

description: Cs2MnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.36 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1693296
title: Materials Data on Er2Mg2Ru by Materials Project

description: Mg2Er2Ru crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Er atoms to form a mixture of corner, edge, and face-sharing MgEr4Mg8 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.37 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.49 Å. Er is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Er–Ru bond lengths are 2.89 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1693298
title: Materials Data on LiV(PO3)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