cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707394
title: Materials Data on KSm2I5 by Materials Project

description: KSm2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.54–3.87 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.21–3.54 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.17–3.36 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent K1+ and two equivalent Sm2+ atoms to form distorted IK2Sm2 tetrahedra that share corners with four equivalent IK2Sm3 square pyramids, corners with two equivalent IK2Sm2 tetrahedra, corners with two equivalent IK2Sm3 trigonal bipyramids, an edgeedge with one IK2Sm3 square pyramid, an edgeedge with one IK2Sm2 tetrahedra, and edges with two equivalent IK2Sm3 trigonal bipyramids. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sm2+ atoms. In the third I1- site, I1- is bonded to two equivalent K1+ and three Sm2+ atoms to form distorted IK2Sm3 trigonal bipyramids that share corners with four equivalent IK2Sm3 square pyramids, corners with two equivalent IK2Sm2 tetrahedra, corners with four equivalent IK2Sm3 trigonal bipyramids, an edgeedge with one IK2Sm3 square pyramid, edges with two equivalent IK2Sm2 tetrahedra, and a faceface with one IK2Sm3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent K1+ and three Sm2+ atoms to form distorted IK2Sm3 square pyramids that share corners with four equivalent IK2Sm2 tetrahedra, corners with four equivalent IK2Sm3 trigonal bipyramids, edges with two equivalent IK2Sm3 square pyramids, an edgeedge with one IK2Sm2 tetrahedra, an edgeedge with one IK2Sm3 trigonal bipyramid, and a faceface with one IK2Sm3 trigonal bipyramid. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.
DOI: 10.17188/1707396
title: Materials Data on Mo3As2O15 by Materials Project

description: Mo3As2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.70–2.24 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.71–2.20 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms.
DOI: 10.17188/1707397
title: Materials Data on LiFe8(BO3)8 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: 10.17188/1707398
title: Materials Data on Co7(AsO6)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: 10.17188/1707399
title: Materials Data on CuClO by Materials Project

description: CuOCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuOCl sheet oriented in the (0, 0, 1) direction. Cu3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. There are a spread of Cu–Cl bond distances ranging from 2.20–2.78 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cu3+ atoms. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cu3+ atoms.
DOI: 10.17188/1707400
title: Materials Data on LiRh2N3 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: 10.17188/1707401
title: Materials Data on Ca2AlCd by Materials Project

description: Ca2CdAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2CdAl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Cd and one Al atom. The Ca–Cd bond length is 3.35 Å. The Ca–Al bond length is 2.93 Å. Cd is bonded in a linear geometry to two equivalent Ca atoms. Al is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1707402
title: Materials Data on La4Ru by Materials Project

description: La4Ru is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight La4Ru clusters. La is bonded in a single-bond geometry to one Ru atom. The La–Ru bond length is 2.63 Å. Ru is bonded in a tetrahedral geometry to four equivalent La atoms.
DOI: 10.17188/1707403
title: Materials Data on Ca3Si4(BiO7)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: 10.17188/1707404
title: Materials Data on SrRhO3 by Materials Project

description: SrRhO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.79 Å) Sr–O bond lengths. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. All Rh–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707405
title: Materials Data on AlPbO3 by Materials Project

description: AlPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. Pb is bonded to twelve equivalent O atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Pb–O bond lengths are 2.71 Å. O is bonded in a linear geometry to two equivalent Al and four equivalent Pb atoms.
DOI: 10.17188/1707406
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four YS6 octahedra, edges with four YS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–S bond distances ranging from 2.55–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six YS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.70–2.83 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four YS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SY2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY2Mg3 square pyramids and edges with five SY3Mg2 square pyramids.
DOI: 10.17188/1707407
title: Materials Data on NaTbCl4 by Materials Project

description: NaTbCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.31 Å. Tb3+ is bonded to seven Cl1- atoms to form edge-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.60–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Tb3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Tb2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing ClNa2Tb2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Tb3+ atoms.
DOI: 10.17188/1707408
title: Materials Data on Dy4Mn by Materials Project

description: Dy4Mn is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Dy4Mn clusters. Dy is bonded in a single-bond geometry to one Mn atom. The Dy–Mn bond length is 2.47 Å. Mn is bonded in a tetrahedral geometry to four equivalent Dy atoms.
DOI: 10.17188/1707409
title: Materials Data on BaNaPSO12 by Materials Project

description: NaBaPSO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.73 Å) and three longer (2.76 Å) Na–O bond lengths. Ba is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. P is bonded in a trigonal planar geometry to three equivalent O atoms. All P–O bond lengths are 1.49 Å. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Ba, and one S atom. In the second O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ba, and one O atom.
DOI: 10.17188/1707410
title: Materials Data on NaBi3(ClO2)2 by Materials Project

description: NaBi3(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Na–O bond lengths are 2.38 Å. There are two shorter (3.33 Å) and two longer (3.36 Å) Na–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.
DOI: 10.17188/1707411
title: Materials Data on AlInBr4 by Materials Project

description: InAlBr4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one InAlBr4 sheet oriented in the (0, 1, 0) direction. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.39–3.55 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.48 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.31–2.35 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to two In1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Al3+ atom.
DOI: 10.17188/1707412
title: Materials Data on TmBiRh by Materials Project

description: TmRhBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to six equivalent Rh and four equivalent Bi atoms. All Tm–Rh bond lengths are 3.36 Å. All Tm–Bi bond lengths are 2.91 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Bi atoms. All Rh–Bi bond lengths are 2.91 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Rh atoms.
DOI: 10.17188/1707413
title: Materials Data on V2O5 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: 10.17188/1707414
title: Materials Data on Er2TlCu3S5 by Materials Project

description: Er2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.35 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are three shorter (2.33 Å) and one longer (2.56 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, three Cu1+, and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Er3+, two equivalent Cu1+, and one Tl1+ atom.
DOI: 10.5066/p9px1xic
title: Modeled Stream Metabolism in Boulder Creek near Boulder, CO (2016 - 2018) (ver. 2.0, June 2020)

description: The data presented here was collected in the lower basin of Boulder Creek at an elevation of 1562 meters and 40.05166667 latitude, -105.1783333 longitude. Seasonal and annual variations in discharge are dominated by snowmelt events and water management practices. The data includes date sample collected, discharge (cubic meter per second), stream depth (meters), dissolved oxygen concentration (milligrams per liter), theoretical dissolved oxygen concentration at 100% saturation relative to local atmospheric pressure (milligrams per liter), water temperature (degrees Celsius), observed light (micromole photon per meter squared per second), modeled light (micromole photon per meter squared per second), modeled rate for gross primary production (millimole carbon per meter squared per day), modeled rate for ecosystem respiration (millimole carbon per meter squared per day), modeled rate for net ecosystem respiration (millimole carbon per meter squared per day), modeled reaeration coefficient (per day), daily modeled carbon dioxide flux rate (millimole carbon per meter squared per day), modeled gas transfer velocity of carbon dioxide (meter per day), dissolved carbon dioxide concentration (parts per million). First posted - November 23, 2019 (available from author) Revised - July 9, 2020 (version 2.0)
DOI: 10.17188/1707417
title: Materials Data on Mg2CuRh by Materials Project

description: Mg2RhCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2RhCu ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Rh and one Cu atom. The Mg–Rh bond length is 2.46 Å. The Mg–Cu bond length is 2.52 Å. Rh is bonded in a linear geometry to two equivalent Mg atoms. Cu is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1707418
title: Materials Data on CsCuRhF6 by Materials Project

description: CsRhCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent RhF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.14–3.29 Å. Rh4+ is bonded to six F1- atoms to form RhF6 octahedra that share corners with two equivalent RhF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are four shorter (2.00 Å) and two longer (2.04 Å) Rh–F bond lengths. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent RhF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are two shorter (1.97 Å) and four longer (2.09 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Rh4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Rh4+, and one Cu1+ atom.
DOI: 10.17188/1707419
title: Materials Data on Li3Mn2Fe(BO3)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: 10.17188/1707420
title: Materials Data on Li2V(CO3)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