cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708318
title: Materials Data on BaO6 by Materials Project

description: BaO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom.
DOI: 10.17188/1708319
title: Materials Data on NClO4 by Materials Project

description: NClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1708320
title: Materials Data on Ba6V4S11O5 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: 10.17188/1708321
title: Materials Data on CaAsHO5 by Materials Project

description: CaAsHO5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAsHO5 sheets oriented in the (0, 0, 1) direction. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one As atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one As, and one H atom. In the third O site, O is bonded in a water-like geometry to one As and one H atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1708322
title: Materials Data on Li10Fe3Co2Ni3O16 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: 10.17188/1708323
title: Materials Data on Ca3Mo3N5 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: 10.17188/1708325
title: Materials Data on AlFeRu2 by Materials Project

description: Ru2FeAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2FeAl ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Fe and one Al atom. The Ru–Fe bond length is 2.28 Å. The Ru–Al bond length is 2.38 Å. Fe is bonded in a linear geometry to two equivalent Ru atoms. Al is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1708326
title: Materials Data on FeO 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: 10.17188/1708327
title: Materials Data on Ca3Cr3N5 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: 10.17188/1708328
title: Materials Data on Ca(IO6)2 by Materials Project

description: CaO8(O2I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CaO8 clusters and sixteen O2I clusters. In each CaO8 cluster, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In each O2I cluster, there are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. I is bonded in a distorted water-like geometry to two O atoms.
DOI: 10.17188/1708329
title: Materials Data on NaMg2In by Materials Project

description: NaMg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaMg2In ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Mg atoms. Both Na–Mg bond lengths are 3.17 Å. Mg is bonded in a linear geometry to one Na and one In atom. The Mg–In bond length is 2.95 Å. In is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1708330
title: Materials Data on NaLi2FePCO7 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: 10.17188/1708332
title: Materials Data on CrCo3O8 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: 10.17188/1708333
title: Materials Data on NaFe9H18(S3O22)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: 10.17188/1708334
title: Materials Data on Li5Nb2V3O10 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: 10.17188/1708335
title: Materials Data on MnAl2Tc by Materials Project

description: TcMnAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcMnAl2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.45 Å. Mn is bonded in a linear geometry to two equivalent Al atoms. Both Mn–Al bond lengths are 2.61 Å. Al is bonded in a linear geometry to one Tc and one Mn atom.
DOI: 10.17188/1708337
title: Materials Data on CuB5 by Materials Project

description: CuB5 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 in a 7-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.63 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.02–2.73 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.75–1.99 Å. In the third B+0.60- site, B+0.60- is bonded to one Cu3+ and six B+0.60- atoms to form distorted corner-sharing BCuB6 pentagonal bipyramids. There are a spread of B–B bond distances ranging from 1.69–1.94 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.77–2.01 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.75 Å) and one longer (2.02 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.67–1.91 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.86 Å) and one longer (1.98 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. The B–B bond length is 1.82 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to two equivalent Cu3+ and six B+0.60- atoms.
DOI: 10.17188/1708338
title: Materials Data on LiMn(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: 10.17188/1708339
title: Materials Data on MgAsNO10 by Materials Project

description: MgAsNO10 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two MgAsNO10 ribbons oriented in the (0, 1, 0) direction. In one of the MgAsNO10 ribbons, Mg is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.68–2.16 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.82 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Mg, one As, and one N atom. In the seventh O site, O is bonded in an L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.37 Å. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the tenth O site, O is bonded in a water-like geometry to two O atoms. In one of the MgAsNO10 ribbons, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.35 Å. As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.71–2.16 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.82 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one As atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one As, and one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in an L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.39 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the tenth O site, O is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1708341
title: Materials Data on Ac3Ag by Materials Project

description: Ac3Ag crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 4-coordinate geometry to four equivalent Ag atoms. There are two shorter (3.57 Å) and two longer (3.87 Å) Ac–Ag bond lengths. Ag is bonded to twelve equivalent Ac atoms to form a mixture of corner and face-sharing AgAc12 cuboctahedra.
DOI: 10.17188/1708342
title: Materials Data on SrCa2(FeO2)3 by Materials Project

description: SrCa2(FeO2)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.58 Å) Ca–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form OCa4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1708343
title: Materials Data on HoSnIr by Materials Project

description: HoIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.01 Å) and one longer (3.02 Å) Ho–Ir bond lengths. There are two shorter (3.19 Å) and four longer (3.29 Å) Ho–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Ir atoms.
DOI: 10.17188/1708344
title: Materials Data on Na2FePCO7 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: 10.17188/1708345
title: Materials Data on CdC by Materials Project

description: CdC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd2+ is bonded to five equivalent C2- atoms to form a mixture of corner and edge-sharing CdC5 trigonal bipyramids. There are three shorter (2.34 Å) and two longer (2.36 Å) Cd–C bond lengths. C2- is bonded to five equivalent Cd2+ atoms to form a mixture of corner and edge-sharing CCd5 trigonal bipyramids.
DOI: 10.17188/1708346
title: Materials Data on V4O7F5 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: 10.17188/1708347
title: Materials Data on ErRu3C by Materials Project

description: ErRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ru atoms to form ErRu12 cuboctahedra that share corners with twelve equivalent ErRu12 cuboctahedra, faces with six equivalent ErRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Er–Ru bond lengths are 2.93 Å. Ru is bonded to four equivalent Er and two equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing RuEr4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.08 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ErRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708348
title: Materials Data on NaPH6C2(NO)4 by Materials Project

description: NaC2PH6(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PN2O2 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom.
DOI: 10.17188/1708351
title: Materials Data on NaSeO3 by Materials Project

description: NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–79°. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second Na site, Na is bonded to six O atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Se atom.