cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733203
title: Materials Data on La11Sn10 by Materials Project

description: La11Sn10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.63 Å) and four longer (3.64 Å) La–Sn bond lengths. In the second La site, La is bonded to seven Sn atoms to form a mixture of distorted face and edge-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.15–3.83 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.23–3.76 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.47 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.31 Å. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.93 Å.
DOI: 10.17188/1733204
title: Materials Data on Ba3UFe2O9 by Materials Project

description: Ba3UFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.09 Å) and two longer (2.10 Å) U–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.09 Å) and two longer (2.15 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1733205
title: Materials Data on CsNa3 by Materials Project

description: CsNa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Na atoms. There are eight shorter (4.10 Å) and six longer (4.73 Å) Cs–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Cs and four equivalent Na atoms to form a mixture of face, edge, and corner-sharing NaCs4Na4 tetrahedra. All Na–Na bond lengths are 4.10 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Cs and eight equivalent Na atoms.
DOI: 10.17188/1733206
title: Materials Data on K2H2Se(IO5)2 by Materials Project

description: K2H2Se(O5I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Se6+, and one I5+ atom. The O–I bond length is 2.46 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.97 Å. I5+ is bonded in a 6-coordinate geometry to four O2- atoms.
DOI: 10.17188/1733207
title: Materials Data on Fe(Bi5O8)5 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/2013cbbc1e106864ed1568e6745e6c89
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 10 meteorological station: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at 10 cm at CSIS Block-10. Collection of soil volumetric water content data at Jornada LTER Cross-scale Interactions Study (CSIS) blocks, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Soil volumetric water content is measured at 10 cm depth at 3 locations at each of the 4 plots per block. The locations in each plot are under bare soil, under perennial grass, and under shrub. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are recorded every 30 minutes at an automated meteorological station installed at Jornada LTER CSIS Block-10 site. This is an ONGOING dataset.
DOI: 10.17188/1733208
title: Materials Data on TaReSe4 by Materials Project

description: TaReSe4 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta5+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1733209
title: Materials Data on CeYC4 by Materials Project

description: CeYC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Ce–C bond distances ranging from 2.51–2.75 Å. Y3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.45–2.72 Å. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to two equivalent Ce3+, three equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Ce3+, two equivalent Y3+, and one C+1.50- atom.
DOI: 10.17188/1733210
title: Materials Data on YFeCl2O3 by Materials Project

description: YFeO3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O and two Cl atoms. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are one shorter (3.02 Å) and one longer (3.03 Å) Y–Cl bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms.
DOI: 10.17188/1733211
title: Materials Data on K2NaMo(OF)3 by Materials Project

description: K2NaMoO3F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve equivalent KO6F6 cuboctahedra, faces with six equivalent KO6F6 cuboctahedra, faces with four equivalent NaO3F3 octahedra, and faces with four equivalent MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.90–3.25 Å. There are a spread of K–F bond distances ranging from 2.99–3.07 Å. Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with six equivalent MoO3F3 octahedra and faces with eight equivalent KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Na–O bond lengths are 2.42 Å. There are one shorter (2.26 Å) and two longer (2.27 Å) Na–F bond lengths. Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six equivalent NaO3F3 octahedra and faces with eight equivalent KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There is one shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. There are two shorter (2.03 Å) and one longer (2.24 Å) Mo–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom.
DOI: 10.17188/1733212
title: Materials Data on Cu(HgN)2 by Materials Project

description: Cu(HgN)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Cu–N bond lengths. Hg2+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) Hg–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1733213
title: Materials Data on Ba2YMn3O7 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: 10.17188/1733215
title: Materials Data on LuMnSn2 by Materials Project

description: LuMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.04–3.31 Å. In the second Lu site, Lu is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing LuSn7 pentagonal bipyramids. There are a spread of Lu–Sn bond distances ranging from 3.02–3.25 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.76–2.85 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Lu and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Lu and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Lu and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Lu and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Lu, three Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å.
DOI: 10.17188/1733216
title: Materials Data on La4TiO8 by Materials Project

description: La4TiO8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.72 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.80 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.90 Å) and four longer (2.10 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form edge-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.85 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom.
DOI: 10.17188/1733217
title: Materials Data on Zr2FePt by Materials Project

description: Zr2FePt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2FePt ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Fe and one Pt atom. The Zr–Fe bond length is 2.22 Å. The Zr–Pt bond length is 2.54 Å. Fe is bonded in a linear geometry to two equivalent Zr atoms. Pt is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1733219
title: Materials Data on TbPr3 by Materials Project

description: TbPr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Pr atoms to form TbPr12 cuboctahedra that share corners with six equivalent TbPr12 cuboctahedra, corners with twelve equivalent PrTb4Pr8 cuboctahedra, edges with eighteen equivalent PrTb4Pr8 cuboctahedra, faces with eight equivalent TbPr12 cuboctahedra, and faces with twelve equivalent PrTb4Pr8 cuboctahedra. All Tb–Pr bond lengths are 3.69 Å. Pr is bonded to four equivalent Tb and eight equivalent Pr atoms to form PrTb4Pr8 cuboctahedra that share corners with four equivalent TbPr12 cuboctahedra, corners with fourteen equivalent PrTb4Pr8 cuboctahedra, edges with six equivalent TbPr12 cuboctahedra, edges with twelve equivalent PrTb4Pr8 cuboctahedra, faces with four equivalent TbPr12 cuboctahedra, and faces with sixteen equivalent PrTb4Pr8 cuboctahedra. There are two shorter (3.67 Å) and six longer (3.71 Å) Pr–Pr bond lengths.
DOI: 10.17188/1733220
title: Materials Data on V4NO11 by Materials Project

description: (V2O5)2NO crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two nitroxyl molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.05 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms.
DOI: 10.17188/1733221
title: Materials Data on Co3(ReB)4 by Materials Project

description: Co3(ReB)4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.30–2.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four equivalent B atoms. All Co–B bond lengths are 2.23 Å. In the second Co site, Co is bonded in a square co-planar geometry to four equivalent B atoms. All Co–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six equivalent Re, two equivalent Co, and one B atom. The B–B bond length is 1.84 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Re, four equivalent Co, and one B atom. The B–B bond length is 1.99 Å.
DOI: 10.17188/1733222
title: Materials Data on AgC2N3 by Materials Project

description: AgC2N3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one AgC2N3 ribbon oriented in the (0, 0, 1) direction. Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.65 Å. C4+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C4+, and one N3- atom. The N–N bond length is 1.32 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent N3- atoms.
DOI: 10.17188/1733223
title: Materials Data on H2W2O7 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: 10.17188/1733224
title: Materials Data on Rb2LiFeF6 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