cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676664
title: Materials Data on NbTe4Os by Materials Project

description: NbOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.71–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.70–2.93 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.68–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ atom.
DOI: 10.17188/1676665
title: Materials Data on Pu(Mo3Se4)2 by Materials Project

description: Pu(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.88 Å) and six longer (3.17 Å) Pu–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Pu3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pu3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1676666
title: Materials Data on LiMn2(P2O7)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: 10.17188/1676667
title: Materials Data on TmS2 by Materials Project

description: TmS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are five shorter (2.80 Å) and four longer (2.88 Å) Tm–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.70 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm5 trigonal bipyramids.
DOI: 10.17188/1676668
title: Materials Data on TeNO4 by Materials Project

description: NTeO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NTeO4 ribbon oriented in the (1, 0, 0) direction. N is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.91 Å) N–O bond length. Te is bonded to five O atoms to form distorted edge-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.89–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one N and one Te atom. In the second O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1676669
title: Materials Data on Cs2RbBiCl6 by Materials Project

description: Cs2RbBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 4.15 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.14 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.72 Å. Cl1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Bi3+ atom.
DOI: 10.17188/1676670
title: Materials Data on Pr2Mn12Co5 by Materials Project

description: Pr2Mn12Co5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Mn atoms. There are a spread of Pr–Mn bond distances ranging from 3.12–3.45 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to twelve Mn and eight Co atoms. There are a spread of Pr–Mn bond distances ranging from 2.97–3.24 Å. There are two shorter (2.84 Å) and six longer (3.21 Å) Pr–Co bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.64 Å. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.64 Å. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the third Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are two shorter (2.57 Å) and two longer (2.65 Å) Mn–Mn bond lengths. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to three Pr, six Mn, and three Co atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Mn–Mn bond lengths. There are two shorter (2.48 Å) and one longer (2.66 Å) Mn–Co bond lengths. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three Pr, six Mn, and three Co atoms. There are two shorter (2.48 Å) and one longer (2.65 Å) Mn–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to one Pr, nine Mn, and four Co atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Mn, and two equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Mn, and two equivalent Co atoms.
DOI: 10.17188/1676671
title: Materials Data on Yb(BRu)4 by Materials Project

description: Yb(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Yb–B bond distances ranging from 2.94–3.21 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.13–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Yb3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1676672
title: Materials Data on Mo5N4O17 by Materials Project

description: Mo5NO16N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, two nitroxyl molecules, and one Mo5NO16 cluster. In the Mo5NO16 cluster, there are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.24 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) N–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1676673
title: Materials Data on TmAgGe by Materials Project

description: TmAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.15 Å) and four longer (3.33 Å) Tm–Ag bond lengths. There are one shorter (2.97 Å) and four longer (2.99 Å) Tm–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Tm, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.11 Å. There are two shorter (2.71 Å) and two longer (2.75 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ag atoms.
DOI: 10.17188/1676674
title: Materials Data on AlPd3 by Materials Project

description: Pd3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Al atoms to form distorted PdAl4Pd8 cuboctahedra that share corners with twelve equivalent PdAl4Pd8 cuboctahedra, edges with eight equivalent AlPd12 cuboctahedra, edges with sixteen equivalent PdAl4Pd8 cuboctahedra, faces with four equivalent AlPd12 cuboctahedra, and faces with fourteen equivalent PdAl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. All Pd–Al bond lengths are 2.76 Å. Al is bonded to twelve equivalent Pd atoms to form AlPd12 cuboctahedra that share corners with twelve equivalent AlPd12 cuboctahedra, edges with twenty-four equivalent PdAl4Pd8 cuboctahedra, faces with six equivalent AlPd12 cuboctahedra, and faces with twelve equivalent PdAl4Pd8 cuboctahedra.
DOI: 10.17188/1676677
title: Materials Data on LaSiP3 by Materials Project

description: LaSiP2P crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight lantano molecules; eight phosphane molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.27 Å. There are two inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1676679
title: Materials Data on Li3Cr4O8 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: 10.17188/1676680
title: Materials Data on CrO 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: 10.17188/1676681
title: Materials Data on Zr by Materials Project

description: Zr crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Zr atoms. There are a spread of Zr–Zr bond distances ranging from 3.10–3.14 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Zr atoms. There are a spread of Zr–Zr bond distances ranging from 3.01–3.24 Å.
DOI: 10.17188/1676682
title: Materials Data on Cs3H(SF6)2 by Materials Project

description: Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and fourteen F1- atoms. There are one shorter (3.24 Å) and one longer (3.42 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.19–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.61 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. S4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.63–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one S4+ atom.
DOI: 10.17188/1676684
title: Materials Data on LaMg2Mo3S8 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: 10.17188/1676685
title: Materials Data on LuGeO3 by Materials Project

description: LuGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Lu–O bond lengths are 2.74 Å. Ge3+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Ge3+ atoms.
DOI: 10.6084/m9.figshare.12505931.v1
title: New Neogene index pollen and spore taxa from the Solimões Basin (Western Amazonia), Brazil

description: In western Amazonia, palynology has been the main source of chronological information for the Neogene Period. The Solimões Formation in northwestern Brazil has hundreds of meters of fine-grained rocks that have yielded rich pollen records informing on age and paleoenvironments. Here, we present new pollen data for two boreholes (1-AS-33-AM and 1-AS-37-AM) in the Solimões Basin and one outcrop (Patos) in the Acre Basin, and describe 36 new taxa (two pteridophyte spores and 34 angiosperm pollen) plus one emendation. Palynostratigraphic zonation schemes from Venezuela and Colombia were analyzed critically to provide relative ages for our sections. We found core 33AM to span pollen zones T14 (∼16–14.2 Ma), T15 (14.2–12.7 Ma) and T16 (12.7–7.1 Ma) <i>sensu</i> Jaramillo et al. (2011), while core 37AM spans zones T15? and T16. We also report the widespread occurrence of <i>Cyatheacidites annulatus</i> in outcrops of the Solimões Formation, implying the existence of latest Miocene (∼7 Ma) to Pliocene sedimentation and suggesting ages older than ∼7 Ma for the uppermost sediments of our boreholes. Biostratigraphic relationships also indicate that <i>Echitricolporites mcneillyi</i> and <i>Ladakhipollenites</i>? <i>caribbiensis</i> cannot be used as Pliocene markers as previously assigned. The implications of these results for the palynostratigraphy and paleoenvironmental reconstructions of western Amazonia are discussed.
DOI: 10.6084/m9.figshare.12854672
title: Compositional and diversity comparisons between the palynological records of the Neogene (Solimões Formation) and Holocene sediments of Western Amazonia

description: Western Amazonia underwent dramatic changes in its landscape and environments during the Neogene, which led to its extant, hyperdiverse, tropical rainforest. Although the palynological fossil record has been the most useful proxy for understanding the history of the Amazonian biome, the floristic composition and diversity of the Neogene and the present Amazonian environments have never been thoroughly compared. In this work, we present preliminary comparisons of the pollen content of a Miocene core from the Solimões Formation in western Amazonia (Brazil) with the pollen content of Holocene sediments from flooded environments (várzeas and lake margins) near the Miocene site. We found a total of 463 pollen and spore types (Miocene, <i>n</i> = 284; Holocene, <i>n</i> = 231), only 52 of which were shared. The Holocene flooding environments displayed distinct palynological signals; both the Holocene and Miocene palynofloras have pollen primarily sourced from the local, flooded environments, with no significant differences in within-sample pollen diversity. The Holocene palynoflora was more heterogeneous in composition than the Miocene palynoflora, probably because the Miocene wetlands (the Pebas System) were highly homogeneous at a continental scale, far more than modern western Amazonia, thus implying that the spatial vegetation turnover was much lower than in modern ecosystems.
DOI: 10.17188/1676686
title: Materials Data on SmGdB12 by Materials Project

description: GdSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Gd–B bond lengths are 3.03 Å. Sm3+ is bonded in a 8-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.03 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Gd3+, two equivalent Sm3+, and five equivalent B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1676687
title: Materials Data on VP2(NO4)2 by Materials Project

description: VP2(NO4)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one VP2(NO4)2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and four longer (2.03 Å) V–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom.