cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734237
title: Materials Data on K2HS2NO7 by Materials Project

description: K2NHS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to one H1+, one S6+, and one O2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.72 Å. The N–O bond length is 1.46 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one N1-, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.
DOI: 10.17188/1734238
title: Materials Data on MnCrSb by Materials Project

description: MnCrSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to six equivalent Mn and five equivalent Sb atoms to form a mixture of distorted corner and face-sharing CrMn6Sb5 trigonal bipyramids. All Cr–Mn bond lengths are 2.97 Å. There are three shorter (2.62 Å) and two longer (2.77 Å) Cr–Sb bond lengths. Mn is bonded in a 6-coordinate geometry to six equivalent Cr, two equivalent Mn, and six equivalent Sb atoms. Both Mn–Mn bond lengths are 2.77 Å. All Mn–Sb bond lengths are 2.97 Å. Sb is bonded in a 11-coordinate geometry to five equivalent Cr and six equivalent Mn atoms.
DOI: 10.17188/1734240
title: Materials Data on Np2Se5 by Materials Project

description: Np2Se5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Np5+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.92–3.11 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Np5+ and one Se2- atom. The Se–Se bond length is 2.80 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Np5+ and two Se2- atoms. The Se–Se bond length is 2.63 Å. In the third Se2- site, Se2- is bonded to four equivalent Np5+ atoms to form distorted corner-sharing SeNp4 trigonal pyramids.
DOI: 10.17188/1734241
title: Materials Data on Fe4Bi2O9 by Materials Project

description: Bi2Fe4O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms.
DOI: 10.17188/1734242
title: Materials Data on Er2OsC2 by Materials Project

description: Er2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing ErC5 square pyramids. There are a spread of Er–C bond distances ranging from 2.46–2.56 Å. In the second Er3+ site, Er3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Er–C bond distances ranging from 2.51–2.55 Å. Os2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of Os–C bond distances ranging from 1.94–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Er3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CEr4Os2 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. In the second C4- site, C4- is bonded to five Er3+ and one Os2+ atom to form a mixture of corner and edge-sharing CEr5Os octahedra. The corner-sharing octahedra tilt angles range from 3–39°.
DOI: 10.17188/1734243
title: Materials Data on CoSeClO6 by Materials Project

description: CoSeO6Cl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CoSeO6Cl ribbon oriented in the (1, 1, -1) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.74 Å) and two longer (1.92 Å) Co–O bond length. Both Co–Cl bond lengths are 2.25 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.76–1.96 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.78 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1734244
title: Materials Data on Li2IBr by Materials Project

description: Li2IBr is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent I1- and one Br1- atom to form corner-sharing LiI3Br tetrahedra. All Li–I bond lengths are 2.74 Å. The Li–Br bond length is 2.54 Å. In the second Li1+ site, Li1+ is bonded to one I1- and three equivalent Br1- atoms to form corner-sharing LiIBr3 tetrahedra. The Li–I bond length is 2.81 Å. All Li–Br bond lengths are 2.64 Å. I1- is bonded to four Li1+ atoms to form ILi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra. Br1- is bonded to four Li1+ atoms to form BrLi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra.
DOI: 10.17188/1734245
title: Materials Data on Tl2Mo15Se19 by Materials Project

description: Mo15Tl2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.40+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.40+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1734246
title: Materials Data on K2Li2FeO4 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: 10.17188/1734247
title: Materials Data on Ca2AlPt2 by Materials Project

description: Ca2Pt2Al crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.07–3.12 Å. Pt is bonded in a 2-coordinate geometry to six equivalent Ca and two equivalent Al atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Pt–Al bond lengths. Al is bonded in a 4-coordinate geometry to four equivalent Pt atoms.
DOI: 10.17188/1734248
title: Materials Data on Ti4Fe11O20 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: 10.17188/1734249
title: Materials Data on BaFe2S2O by Materials Project

description: BaFe2S2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a distorted water-like geometry to six equivalent S2- and two equivalent O2- atoms. There are four shorter (3.33 Å) and two longer (3.54 Å) Ba–S bond lengths. Both Ba–O bond lengths are 2.66 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. There are one shorter (2.47 Å) and two longer (2.48 Å) Fe–S bond lengths. The Fe–O bond length is 1.94 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Ba2+ and two equivalent Fe2+ atoms to form corner-sharing OBa2Fe2 tetrahedra.
DOI: 10.17188/1734250
title: Materials Data on AuBr4N by Materials Project

description: (AuBr4)2N2 is Tungsten Carbide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ammonia molecules and two AuBr4 clusters. In each AuBr4 cluster, Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.44 Å) and two longer (2.45 Å) Au–Br bond lengths. There are two inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom.
DOI: 10.17188/1734251
title: Materials Data on LiV(PO3)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: 10.17188/1734252
title: Materials Data on LiFe(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
DOI: 10.17188/1734253
title: Materials Data on RbSb3S5O by Materials Project

description: RbSb3S5O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to three S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.90 Å. There are one shorter (2.80 Å) and one longer (2.90 Å) Rb–O bond lengths. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.51 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.15 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.02 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sb+3.67+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two equivalent Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Sb+3.67+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+3.67+ and one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S2- atom.
DOI: 10.17188/1734254
title: Materials Data on HoAlPt by Materials Project

description: HoPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Ho–Pt bond distances ranging from 2.84–3.09 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.26 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.59–2.68 Å. Al is bonded in a 4-coordinate geometry to six equivalent Ho and four equivalent Pt atoms.
DOI: 10.17188/1734255
title: Materials Data on Ba7CN6 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: 10.17188/1734256
title: Materials Data on Ca(InN)2 by Materials Project

description: Ca(InN)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca(InN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.51 Å. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All In–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing NCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734257
title: Materials Data on VReO4 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: 10.17188/1734258
title: Materials Data on Nd2Si3Rh by Materials Project

description: Nd2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve equivalent Si atoms to form NdSi12 cuboctahedra that share edges with twelve equivalent NdSi8Rh4 cuboctahedra and faces with eight NdSi12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.18 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing NdSi8Rh4 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.19 Å) Nd–Rh bond lengths. There are four shorter (3.17 Å) and four longer (3.19 Å) Nd–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Rh–Si bond lengths are 2.40 Å. Si is bonded in a 1-coordinate geometry to six Nd, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å.
DOI: 10.17188/1734259
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: 10.17188/1734261
title: Materials Data on Mn12O7F17 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: 10.17188/1734262
title: Materials Data on PmPrHg2 by Materials Project

description: PmPrHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.32 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.32 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.
DOI: 10.17188/1734263
title: Materials Data on MgCoH16(ClO2)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: 10.17188/1734264
title: Materials Data on Ca2TiMnO6 by Materials Project

description: Ca2TiMnO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.68 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.91 Å) and four longer (1.92 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Mn4+ atom.
DOI: 10.17188/1734265
title: Materials Data on Os3Pb3N5 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: 10.17188/1734266
title: Materials Data on Mn2O3 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