cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728931
title: Materials Data on Ba2NaPb by Materials Project

description: NaBa2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBa2Pb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Ba atoms. Both Na–Ba bond lengths are 3.80 Å. Ba is bonded in a distorted linear geometry to one Na and one Pb atom. The Ba–Pb bond length is 3.23 Å. Pb is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1728932
title: Materials Data on RbHf2Br9 by Materials Project

description: RbHf2Br9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with four equivalent HfBr6 octahedra, edges with four equivalent RbBr12 cuboctahedra, edges with two equivalent HfBr6 octahedra, and faces with two equivalent HfBr6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Rb–Br bond distances ranging from 3.78–4.20 Å. Hf4+ is bonded to six Br1- atoms to form HfBr6 octahedra that share corners with two equivalent RbBr12 cuboctahedra, an edgeedge with one RbBr12 cuboctahedra, a faceface with one RbBr12 cuboctahedra, and a faceface with one HfBr6 octahedra. There are a spread of Hf–Br bond distances ranging from 2.50–2.77 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Rb1+ and one Hf4+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hf4+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Hf4+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Rb1+ and two equivalent Hf4+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hf4+ atom.
DOI: 10.17188/1728933
title: Materials Data on Mn2GaCu3 by Materials Project

description: Mn2Cu3Ga is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Ga atoms. There are one shorter (2.97 Å) and three longer (2.98 Å) Mn–Mn bond lengths. There are three shorter (2.84 Å) and six longer (2.85 Å) Mn–Cu bond lengths. All Mn–Ga bond lengths are 2.85 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Ga atoms to form CuMn6Ga2Cu4 cuboctahedra that share corners with four equivalent GaMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent CuMn6Ga2Cu4 cuboctahedra, faces with six equivalent GaMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Ga2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.43 Å. Both Cu–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Mn and six equivalent Cu atoms to form GaMn6Cu6 cuboctahedra that share corners with six equivalent GaMn6Cu6 cuboctahedra, corners with twelve equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent GaMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Ga2Cu4 cuboctahedra.
DOI: 10.17188/1728934
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.06 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn4+ atom.
DOI: 10.17188/1728935
title: Materials Data on Mg2MnAs2 by Materials Project

description: Mg2MnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six As3- atoms to form MgAs6 octahedra that share corners with six equivalent MgAs4 tetrahedra, corners with six equivalent MnAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, edges with three equivalent MgAs4 tetrahedra, and edges with three equivalent MnAs4 tetrahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Mg–As bond lengths. In the second Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.60 Å) and one longer (2.70 Å) Mg–As bond lengths. Mn2+ is bonded to four As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.59 Å) and one longer (2.70 Å) Mn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Mg2+ and three equivalent Mn2+ atoms to form distorted AsMg4Mn3 pentagonal bipyramids that share corners with three equivalent AsMg6Mn pentagonal bipyramids and edges with twelve AsMg4Mn3 pentagonal bipyramids. In the second As3- site, As3- is bonded to six Mg2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing AsMg6Mn pentagonal bipyramids.
DOI: 10.17188/1728936
title: Materials Data on La15Ge9Ru by Materials Project

description: La15RuGe9 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted edge, face, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of La–Ge bond distances ranging from 3.22–3.35 Å. In the second La site, La is bonded in a 1-coordinate geometry to one Ru and five Ge atoms. The La–Ru bond length is 2.80 Å. There are a spread of La–Ge bond distances ranging from 3.15–3.88 Å. In the third La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are three shorter (3.14 Å) and one longer (3.41 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 5-coordinate geometry to one Ru and four Ge atoms. The La–Ru bond length is 2.79 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.39 Å. Ru is bonded in an octahedral geometry to six La atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms.
DOI: 10.17188/1728937
title: Materials Data on SrHfMg6 by Materials Project

description: SrMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Hf atoms to form SrHf2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrHf2Mg10 cuboctahedra, edges with four equivalent HfSr2Mg10 cuboctahedra, edges with ten MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.38 Å. Both Sr–Hf bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.49 Å. Both Mg–Hf bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrHf2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrHf2Mg10 cuboctahedra, edges with twelve MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with six equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Hf atoms to form distorted MgSr2Hf2Mg8 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.41 Å. There are one shorter (3.17 Å) and one longer (3.48 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, faces with six equivalent SrHf2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.33 Å. Hf is bonded to two equivalent Sr and ten Mg atoms to form HfSr2Mg10 cuboctahedra that share corners with six equivalent HfSr2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with six MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra.
DOI: 10.17188/1728938
title: Materials Data on Li2SO4 by Materials Project

description: Li2SO4 is Cuprite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. All Li–O bond lengths are 1.86 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.48 Å. O2- is bonded in a linear geometry to one Li1+ and one S6+ atom.
DOI: 10.17188/1728939
title: Materials Data on AsXe2BrOF12 by Materials Project

description: Xe2OBrF6AsF6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2OBrF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2OBrF6 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.15 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a distorted square pyramidal geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.32 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Br atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Br atom.
DOI: 10.6073/pasta/f4248fb77c340716e6d1557592d5c8db
title: Jornada Basin LTER: Wireless meteorological station at NPP M-WELL site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP M-WELL met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured every 30 minutes at an automated meteorological station installed at Jornada LTER NPP M-WELL site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1728940
title: Materials Data on Ca6Sn5S16 by Materials Project

description: Ca6Sn5S16 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.21 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.41–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are four shorter (2.53 Å) and two longer (2.66 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.68 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and face-sharing SCa3Sn2 square pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to three Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1728941
title: Materials Data on Na2MgScF7 by Materials Project

description: Na2MgScF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.81 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra and corners with four equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is two shorter (1.94 Å) and four longer (2.01 Å) Mg–F bond length. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.03 Å) and two longer (2.06 Å) Sc–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FNa3Sc tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Sc3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FNa3Sc tetrahedra. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1728942
title: Materials Data on ErMnFeO4 by Materials Project

description: ErFeMnO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three equivalent MnO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, and edges with six equivalent ErO6 octahedra. There are three shorter (2.25 Å) and three longer (2.33 Å) Er–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent MnO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Er3+ and one Fe3+ atom to form OEr3Fe tetrahedra that share corners with nine OEr3Fe tetrahedra, corners with four OMn3Fe trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to three equivalent Er3+ and one Mn2+ atom to form distorted OEr3Mn tetrahedra that share corners with nine OEr3Fe tetrahedra, corners with four OMn3Fe trigonal pyramids, and edges with three equivalent OEr3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Mn2+ and one Fe3+ atom to form OMn3Fe trigonal pyramids that share corners with four OEr3Fe tetrahedra, corners with six equivalent OMn3Fe trigonal pyramids, and edges with three equivalent OMnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form OMnFe3 trigonal pyramids that share corners with four OEr3Fe tetrahedra, corners with six equivalent OMnFe3 trigonal pyramids, and edges with three equivalent OMn3Fe trigonal pyramids.
DOI: 10.17188/1728943
title: Materials Data on LiV(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: 10.17188/1728944
title: Materials Data on SiNiN2 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: 10.17188/1728945
title: Materials Data on Li3Al2CrO6 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: 10.17188/1728946
title: Materials Data on Li4Ti3Cr3(WO8)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: 10.17188/1728947
title: Materials Data on LaCrHO5 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: 10.17188/1728948
title: Materials Data on TlInF6 by Materials Project

description: TlInF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Tl–F bond lengths are 2.19 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All In–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one In3+ atom.