cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697235
title: Materials Data on Cs2YHgCl6 by Materials Project

description: Cs2YHgCl6 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 YCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All Cs–Cl bond lengths are 3.97 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.97 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.
DOI: 10.17188/1697236
title: Materials Data on Gd2Nb3Ge4 by Materials Project

description: Gd2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Gd–Ge bond distances ranging from 2.88–3.11 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.64–2.78 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Gd, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Nb, and one Ge atom. The Ge–Ge bond length is 2.74 Å.
DOI: 10.17188/1697237
title: Materials Data on V3(OF3)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: 10.17188/1697238
title: Materials Data on Pr2AlZn by Materials Project

description: Pr2ZnAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All Pr–Zn bond lengths are 3.22 Å. All Pr–Al bond lengths are 3.25 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1697239
title: Materials Data on AlRhO3 by Materials Project

description: RhAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.09 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent RhO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is three shorter (1.82 Å) and two longer (1.95 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Rh3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlRh3 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1697240
title: Materials Data on Rb2AlCuF6 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: 10.6073/pasta/22b657ab9f68799c1bee2b14af8dbd6f
title: Monthly precipitation data from a network of standard gauges at the Jornada Experimental Range (Jornada Basin LTER) in southern New Mexico, January 1916 - ongoing

description: This ongoing dataset contains monthly precipitation measurements from a network of standard can rain gauges at the Jornada Experimental Range in Dona Ana County, New Mexico, USA. Precipitation physically collects within gauges during the month and is manually measured with a graduated cylinder at the end of each month. This network is maintained by USDA Agricultural Research Service personnel. This dataset includes 39 different locations but only 29 of them are current. Other precipitation data exist for this area, including event-based tipping bucket data with timestamps, but do not go as far back in time as this dataset.
DOI: 10.17188/1697241
title: Materials Data on CdCoO3 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: 10.17188/1697243
title: Materials Data on YPaO4 by Materials Project

description: PaYO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.37 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Pa2 tetrahedra.
DOI: 10.17188/1697244
title: Materials Data on VOF3 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: 10.17188/1697246
title: Materials Data on GaFe4 by Materials Project

description: Fe4Ga is Tungsten-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to six Fe and two equivalent Ga atoms. There are two shorter (2.46 Å) and four longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.51 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.48 Å) and four longer (2.54 Å) Fe–Fe bond lengths. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å.
DOI: 10.17188/1697247
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to three equivalent N3- and three H1+ atoms. There are a spread of Li–N bond distances ranging from 2.02–2.14 Å. There are a spread of Li–H bond distances ranging from 2.00–2.28 Å. N3- is bonded in a distorted water-like geometry to three equivalent Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.
DOI: 10.17188/1697248
title: Materials Data on Li2TiCo3O8 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: 10.17188/1697249
title: Materials Data on PSe3N2O by Materials Project

description: PN2Se3O is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PN2Se3O clusters. P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) P–Se bond lengths. There are two inequivalent N+1.50+ sites. In the first N+1.50+ site, N+1.50+ is bonded in a water-like geometry to two Se2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) N–Se bond length. In the second N+1.50+ site, N+1.50+ is bonded in a single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.73 Å. The N–O bond length is 1.17 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N+1.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one P5+ and two N+1.50+ atoms. O2- is bonded in a single-bond geometry to one N+1.50+ atom.
DOI: 10.17188/1697250
title: Materials Data on LiMn2O4 by Materials Project

description: LiMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (2.14 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms.
DOI: 10.17188/1697251
title: Materials Data on Zr6CoI14 by Materials Project

description: Zr6CoI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6CoI14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Co2+ and five I1- atoms to form a mixture of distorted edge and corner-sharing ZrCoI5 square pyramids. The Zr–Co bond length is 2.55 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.15 Å. In the second Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to one Co2+ and four I1- atoms. The Zr–Co bond length is 2.47 Å. There are two shorter (2.88 Å) and two longer (2.90 Å) Zr–I bond lengths. Co2+ is bonded in a 6-coordinate geometry to six Zr2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr2+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr2+ atoms.
DOI: 10.17188/1697252
title: Materials Data on Mn5V2(HO3)4 by Materials Project

description: V2Mn5(HO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.15 Å) and two longer (2.27 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Mn2+ atoms.
DOI: 10.17188/1697254
title: Materials Data on NaYbPb2 by Materials Project

description: NaYbPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Na–Pb bond lengths are 3.35 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Yb–Pb bond lengths are 3.35 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Yb atoms.
DOI: 10.17188/1697255
title: Materials Data on La2Ti3VO10 by Materials Project

description: La2Ti3VO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (1.95 Å) Ti–O bond length. V2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.74 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Ti4+, and one V2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1697256
title: Materials Data on Fe2OF3 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: 10.17188/1697257
title: Materials Data on SrSiH2F6 by Materials Project

description: SrSiF6H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrSiF6 framework. In the SrSiF6 framework, Sr2+ is bonded to five F1- atoms to form SrF5 trigonal bipyramids that share corners with five equivalent SiF6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Sr–F bond distances ranging from 2.38–2.45 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with five equivalent SrF5 trigonal bipyramids. There are a spread of Si–F bond distances ranging from 1.66–1.74 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Si4+ atom.
DOI: 10.17188/1697259
title: Materials Data on Nd2Fe4Co13 by Materials Project

description: Nd2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Nd–Fe bond lengths are 3.23 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.07 Å) and three longer (3.28 Å) Nd–Fe bond lengths. There are a spread of Nd–Co bond distances ranging from 3.02–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Nd, one Fe, and nine Co atoms to form distorted FeNd2FeCo9 cuboctahedra that share corners with four equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with six CoNd3Fe3Co6 cuboctahedra, faces with four equivalent FeNd2FeCo9 cuboctahedra, and faces with six CoNd3Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.66 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Nd, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.68 Å. In the second Co site, Co is bonded to three Nd, three Fe, and six Co atoms to form CoNd3Fe3Co6 cuboctahedra that share corners with five equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with three equivalent FeNd2FeCo9 cuboctahedra, edges with five CoNd3Fe3Co6 cuboctahedra, faces with three equivalent FeNd2FeCo9 cuboctahedra, and faces with seven CoNd3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the third Co site, Co is bonded to three Nd, two equivalent Fe, and seven Co atoms to form CoNd3Fe2Co7 cuboctahedra that share corners with five equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with three equivalent FeNd2FeCo9 cuboctahedra, edges with five CoNd3Fe3Co6 cuboctahedra, faces with three equivalent FeNd2FeCo9 cuboctahedra, and faces with seven CoNd3Fe3Co6 cuboctahedra. The Co–Co bond length is 2.62 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Nd, four Fe, and nine Co atoms.
DOI: 10.17188/1697260
title: Materials Data on Na2TlAs by Materials Project

description: Na2TlAs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2TlAs ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a linear geometry to one Tl1+ and one As3- atom. The Na–Tl bond length is 3.26 Å. The Na–As bond length is 2.88 Å. Tl1+ is bonded in a linear geometry to two equivalent Na1+ atoms. As3- is bonded in a linear geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1697261
title: Materials Data on Ti5As3 by Materials Project

description: Ti5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ti–As bond distances ranging from 2.50–2.87 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to six As atoms. There are a spread of Ti–As bond distances ranging from 2.52–3.00 Å. In the third Ti site, Ti is bonded to five As atoms to form distorted edge-sharing TiAs5 square pyramids. There are a spread of Ti–As bond distances ranging from 2.62–2.66 Å. In the fourth Ti site, Ti is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ti–As bond distances ranging from 2.50–2.77 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to eight Ti atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1697263
title: Materials Data on MnPO4 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: 10.17188/1697264
title: Materials Data on Mg2TiCr3S8 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