cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674374
title: Materials Data on CaAgGe by Materials Project

description: CaAgGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.13–3.29 Å. There are a spread of Ca–Ge bond distances ranging from 3.17–3.39 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.27–3.38 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.25 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.14–3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.23–3.40 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three equivalent Ge atoms. The Ag–Ag bond length is 3.06 Å. There are two shorter (2.68 Å) and one longer (2.73 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Ge atoms. There are one shorter (2.65 Å) and two longer (2.67 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Ag–Ge bond distances ranging from 2.70–2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Ag atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Ag, and one Ge atom.
DOI: 10.17188/1674377
title: Materials Data on Tb(BRu)4 by Materials Project

description: Tb(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Tb–B bond distances ranging from 2.95–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted corner and edge-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.30 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Tb3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1674378
title: Materials Data on NaCoO2 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: 10.17188/1674379
title: Materials Data on Ti7(WO5)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: 10.17188/1674380
title: Materials Data on LiMnPO4 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: 10.17188/1674381
title: Materials Data on Cu by Materials Project

description: Cu crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one Cu ribbon oriented in the (0, 1, 0) direction. Cu is bonded in a linear geometry to two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.29 Å.
DOI: 10.17188/1674382
title: Materials Data on LuMgS3 by Materials Project

description: MgLuS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.67- atoms to form MgS6 octahedra that share corners with nine equivalent LuS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one LuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (2.53 Å) and three longer (2.70 Å) Mg–S bond lengths. Lu3+ is bonded to six equivalent S+1.67- atoms to form LuS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent LuS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (2.65 Å) and three longer (2.69 Å) Lu–S bond lengths. S+1.67- is bonded to two equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu2Mg2 trigonal pyramids.
DOI: 10.17188/1674383
title: Materials Data on Li2VO2F 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: 10.17188/1674384
title: Materials Data on CeTh3O8 by Materials Project

description: Th3CeO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.45 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Th4+ and one Ce4+ atom to form OCeTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OCe3Th tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.
DOI: 10.17188/1674385
title: Materials Data on Ba2NaUO6 by Materials Project

description: NaBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.30 Å) and four longer (2.32 Å) Na–O bond lengths. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.35 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.05 Å) and two longer (2.06 Å) U–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, four equivalent Ba, and one U atom. In the second O site, O is bonded in a distorted linear geometry to one Na, four equivalent Ba, and one U atom. In the third O site, O is bonded in a distorted linear geometry to one Na, four equivalent Ba, and one U atom.
DOI: 10.17188/1674386
title: Materials Data on RbAuC4S4(OF)12 by Materials Project

description: RbAu(SO3)4(CF3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen fluoroform molecules and two RbAu(SO3)4 sheets oriented in the (0, 1, 0) direction. In each RbAu(SO3)4 sheet, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.08 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.05 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.55 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.55 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.55 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.55 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S4+ atom.
DOI: 10.17188/1674387
title: Materials Data on CsTmSiS4 by Materials Project

description: CsTmSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.90 Å. Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent TmS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent TmS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.75–2.94 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one TmS7 pentagonal bipyramid and edges with three equivalent TmS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Tm3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Tm3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and one Si4+ atom.
DOI: 10.17632/cybrc8p7yg.1
title: Data for: Shifts in precipitation and agricultural intensity increase phosphorus concentrations and loads in an agricultural watershed

description: discharge and phosphorus concentration data for the Sugar River, 1995 - 2017
DOI: 10.17188/1674388
title: Materials Data on ZrZnPd2 by Materials Project

description: ZrPd2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrPd2Zn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Pd atoms. Both Zr–Pd bond lengths are 2.35 Å. Pd is bonded in a linear geometry to one Zr and one Zn atom. The Pd–Zn bond length is 2.57 Å. Zn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1674389
title: Materials Data on K2CoF4 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: 10.17188/1674390
title: Materials Data on SbMoOF9 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: 10.17188/1674392
title: Materials Data on Li4Fe3TeO12 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: 10.17188/1674394
title: Materials Data on LiMoP2WO11 by Materials Project

description: LiWMoP2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–O bond distances ranging from 1.96–2.37 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three equivalent LiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of W–O bond distances ranging from 1.75–2.14 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three equivalent LiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Mo–O bond distances ranging from 1.72–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three equivalent MoO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with three equivalent WO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one W5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W5+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.
DOI: 10.17188/1674395
title: Materials Data on LiTiV2CrO10 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: 10.17188/1674396
title: Materials Data on K2Cr4CdO16 by Materials Project

description: K2Cr4CdO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cr–O bond distances ranging from 1.61–1.79 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.61–1.80 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.37 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Cr atoms. In the second O site, O is bonded in a distorted linear geometry to one Cr and one Cd atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Cr atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Cr, and one Cd atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one Cd atom.
DOI: 10.17188/1674397
title: Materials Data on Ga13Fe11O32 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: 10.17188/1674398
title: Materials Data on TiCrCuS4 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: 10.17188/1674399
title: Materials Data on SrNd2(CuO3)2 by Materials Project

description: Nd2SrCu2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.81 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.75 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.17 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Cu2+ atom to form distorted OSr4NdCu octahedra that share corners with eight ONd4Cu2 octahedra and edges with eight OSr4NdCu octahedra. The corner-sharing octahedra tilt angles range from 22–45°. In the fourth O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Cu2+ atom to form distorted OSrNd4Cu octahedra that share corners with twelve ONd4Cu2 octahedra, edges with eight OSr4NdCu octahedra, and faces with four equivalent ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 15–54°.
DOI: 10.17188/1674400
title: Materials Data on MgZn2(AsO4)2 by Materials Project

description: MgZn2(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 1.99–2.35 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one As5+ atom.