cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729322
title: Materials Data on Rb3B3O10 by Materials Project

description: Rb3B3O10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.34 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.30 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.46 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one B atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Rb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the ninth O site, O is bonded to four Rb atoms to form distorted corner-sharing ORb4 trigonal pyramids. In the tenth O site, O is bonded in a distorted single-bond geometry to three Rb and one B atom.
DOI: 10.17188/1729323
title: Materials Data on Mg5ZnN4 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: 10.17188/1729324
title: Materials Data on Mg3V by Materials Project

description: Mg3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent V atoms to form distorted MgMg8V4 cuboctahedra that share corners with four equivalent VMg12 cuboctahedra, corners with fourteen equivalent MgMg8V4 cuboctahedra, edges with six equivalent VMg12 cuboctahedra, edges with twelve equivalent MgMg8V4 cuboctahedra, faces with four equivalent VMg12 cuboctahedra, and faces with sixteen equivalent MgMg8V4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are two shorter (3.03 Å) and two longer (3.09 Å) Mg–V bond lengths. V is bonded to twelve equivalent Mg atoms to form VMg12 cuboctahedra that share corners with six equivalent VMg12 cuboctahedra, corners with twelve equivalent MgMg8V4 cuboctahedra, edges with eighteen equivalent MgMg8V4 cuboctahedra, faces with eight equivalent VMg12 cuboctahedra, and faces with twelve equivalent MgMg8V4 cuboctahedra.
DOI: 10.6073/pasta/008e72ad190dc7e08a27e817733e1589
title: Jornada Basin LTER: Wireless meteorological station at NPP T-EAST site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP T-EAST 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 T-EAST site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1729325
title: Materials Data on Ba2AgIO6 by Materials Project

description: Ba2AgO6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent AgO6 octahedra, and faces with four equivalent IO6 octahedra. All Ba–O bond lengths are 3.04 Å. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.36 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ag3+, and one I5+ atom. The O–I bond length is 1.92 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729326
title: Materials Data on Li4Nb3Co3(TeO8)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: 10.17188/1729327
title: Materials Data on Sm2CuTe2(SO7)2 by Materials Project

description: Sm2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.58 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.36 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1729329
title: Materials Data on MnSnTe2 by Materials Project

description: MnSnTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mn–Te bond lengths are 2.67 Å. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Sn–Te bond lengths are 3.19 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Sn2+ atoms.
DOI: 10.17188/1729330
title: Materials Data on AlVCrC by Materials Project

description: VCrAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.74 Å. All V–C bond lengths are 2.01 Å. Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.66 Å. All Cr–C bond lengths are 1.97 Å. Al is bonded to three equivalent V, three equivalent Cr, and six equivalent Al atoms to form AlAl6V3Cr3 cuboctahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, corners with six CCr6 octahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six CCr6 octahedra, and faces with six equivalent AlAl6V3Cr3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.88 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, and edges with six equivalent CCr6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, and edges with six equivalent CV6 octahedra.
DOI: 10.17188/1729331
title: Materials Data on HfSiOs by Materials Project

description: HfOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.85–2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.95 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to four Os and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Os bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.73 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.88–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Hf, one Os, and four Si atoms. The Os–Os bond length is 2.87 Å. There are a spread of Os–Si bond distances ranging from 2.47–2.55 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to six Hf, two equivalent Os, and four Si atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Os–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Os atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Os atoms.
DOI: 10.17188/1729332
title: Materials Data on Ba4Ga22Sn by Materials Project

description: Ba4Ga22Sn crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to thirteen Ga and one Sn atom. There are a spread of Ba–Ga bond distances ranging from 3.29–3.72 Å. The Ba–Sn bond length is 3.61 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Ba, three equivalent Ga, and one Sn atom. All Ga–Ga bond lengths are 2.57 Å. The Ga–Sn bond length is 2.69 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Ba and four Ga atoms. The Ga–Ga bond length is 2.57 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Ga atoms.
DOI: 10.17188/1729333
title: Materials Data on Hg2Br2N by Materials Project

description: Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.63–3.12 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.26–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.26–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.
DOI: 10.17188/1729334
title: Materials Data on HoSc(BO3)2 by Materials Project

description: HoSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ho–O bond lengths are 2.30 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sc–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1729336
title: Materials Data on Gd2FeSbO7 by Materials Project

description: Gd2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.54 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted OGd2Fe2 tetrahedra that share corners with six OGd2Fe2 tetrahedra and an edgeedge with one OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Fe3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1729337
title: Materials Data on Ca5Si3O13 by Materials Project

description: Ca5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.88 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent CaO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. All Si–O bond lengths are 1.64 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra.
DOI: 10.17188/1729338
title: Materials Data on Li9V19O48 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: 10.17188/1729339
title: Materials Data on Sc3Si3Ir by Materials Project

description: Sc3IrSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.96 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent IrSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent IrSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.88 Å. Ir3+ is bonded to four Si4- atoms to form IrSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent IrSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.52 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Ir3+, and two Si4- atoms. The Si–Si bond length is 2.44 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ir3+, and one Si4- atom.
DOI: 10.17188/1729340
title: Materials Data on KLiWO4 by Materials Project

description: KLiWO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.50 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent WO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one W6+ atom.
DOI: 10.17188/1729341
title: Materials Data on Li3CoSiBO7 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: 10.17188/1729342
title: Materials Data on ZrGeO2 by Materials Project

description: ZrGeO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent O2- atoms to form distorted edge-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. Ge2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.43 Å) and two longer (2.47 Å) Ge–O bond lengths. O2- is bonded to three equivalent Zr2+ and two equivalent Ge2+ atoms to form a mixture of distorted corner and edge-sharing OZr3Ge2 trigonal bipyramids.
DOI: 10.17188/1729343
title: Materials Data on TbFeAsO by Materials Project

description: TbOFeAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Tb–As bond lengths are 3.31 Å. All Tb–O bond lengths are 2.27 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1729344
title: Materials Data on Ti3CrCo2(PO4)6 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: 10.17188/1729345
title: Materials Data on V(ZnN)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