cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707463
title: Materials Data on Ca2ScTaO6 by Materials Project

description: Ca2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Sc–O bond lengths are 2.12 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Ta5+ atom to form distorted corner-sharing OCa2ScTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom.
DOI: 10.17188/1707464
title: Materials Data on Fe2C2O7 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: 10.17188/1707465
title: Materials Data on Dy12Al7Si by Materials Project

description: Dy12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Dy–Al bond distances ranging from 2.98–3.72 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Dy–Al bond distances ranging from 3.04–3.33 Å. The Dy–Si bond length is 3.00 Å. In the third Dy site, Dy is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Dy atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Dy and one Al atom. The Al–Al bond length is 2.75 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.
DOI: 10.17188/1707466
title: Materials Data on FeCoB2 by Materials Project

description: FeCoB2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Fe3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.14 Å. Co3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Co–B bond distances ranging from 2.10–2.14 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Fe3+, three equivalent Co3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.82 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Fe3+, four equivalent Co3+, and two equivalent B3- atoms.
DOI: 10.17188/1707467
title: Materials Data on MgSn5 by Materials Project

description: MgSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent SnSn12 cuboctahedra. All Mg–Sn bond lengths are 3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.51 Å. In the second Sn site, Sn is bonded to twelve Sn atoms to form distorted SnSn12 cuboctahedra that share corners with six equivalent MgSn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with twelve SnSn12 cuboctahedra, a faceface with one MgSn6 cuboctahedra, and faces with thirteen SnSn12 cuboctahedra. There are six shorter (3.32 Å) and three longer (3.45 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to twelve Sn atoms to form a mixture of corner, edge, and face-sharing SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.
DOI: 10.17188/1707468
title: Materials Data on K4Re6TeC6S7N6 by Materials Project

description: K4Re6C6N6TeS7 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are three shorter (2.91 Å) and three longer (2.92 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. There are two inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a distorted rectangular see-saw-like geometry to one Te2- and three S2- atoms. The Re–Te bond length is 2.73 Å. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C+1.33+, and one Te2- atom. The N–Te bond length is 3.97 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two K1+ and one C+1.33+ atom. Te2- is bonded in a 6-coordinate geometry to three equivalent Re+3.67+ and three equivalent N3- atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms.
DOI: 10.17188/1707472
title: Materials Data on Re3Br8Cl by Materials Project

description: Re3Br8Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Re3Br8Cl sheet oriented in the (2, 0, -1) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two ReBr5 square pyramids and an edgeedge with one ReBr4Cl square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.86 Å. In the second Re3+ site, Re3+ is bonded to four Br1- and one Cl1- atom to form distorted ReBr4Cl square pyramids that share corners with two ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two equivalent ReBr5 square pyramids and an edgeedge with one ReBr3Cl2 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. In the fourth Re3+ site, Re3+ is bonded to three Br1- and two equivalent Cl1- atoms to form distorted ReBr3Cl2 square pyramids that share corners with two equivalent ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. Both Re–Cl bond lengths are 2.43 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the eleventh Br1- site, Br1- is bonded in a 12-coordinate geometry to two Re3+ atoms. Cl1- is bonded in a 12-coordinate geometry to two Re3+ atoms.
DOI: 10.17188/1707473
title: Materials Data on VRhO4 by Materials Project

description: RhVO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.94 Å) and four longer (1.95 Å) V–O bond length. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Rh–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Rh3+ atom.
DOI: 10.17188/1707474
title: Materials Data on MgBi5 by Materials Project

description: MgBi5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.19–3.56 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to four equivalent Mg and six Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.21–3.49 Å. In the second Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two equivalent Mg and four Bi atoms. Both Bi–Bi bond lengths are 3.42 Å. In the third Bi site, Bi is bonded in a 10-coordinate geometry to ten Bi atoms. There are two shorter (3.43 Å) and four longer (3.66 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Mg and six Bi atoms. In the fifth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Mg and two equivalent Bi atoms.
DOI: 10.17188/1707479
title: Materials Data on Ba2AlNi3O7 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: 10.17188/1707482
title: Materials Data on RbSm(MoO4)2 by Materials Project

description: RbSm(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.01 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.61 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Mo6+ atom.
DOI: 10.17188/1707483
title: Materials Data on Mg(C4N3)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: 10.17188/1707485
title: Materials Data on Li2CoCO4 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: 10.17188/1707486
title: Materials Data on Li2Mo2P2O11 by Materials Project

description: Li2Mo2P2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mo–O bond distances ranging from 1.78–2.11 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.82–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Mo5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Mo5+ atom to form distorted corner-sharing OLi3Mo trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom.
DOI: 10.17188/1707488
title: Materials Data on Cs2CeAgI6 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: 10.17188/1707489
title: Materials Data on TiAgAu2 by Materials Project

description: TiAu2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiAu2Ag ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.51 Å. Au is bonded in a linear geometry to one Ti and one Ag atom. The Au–Ag bond length is 2.68 Å. Ag is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1707490
title: Materials Data on NpB12 by Materials Project

description: NpB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np6+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Np–B bond lengths are 2.76 Å. B+0.50- is bonded in a 7-coordinate geometry to two equivalent Np6+ and five equivalent B+0.50- atoms. There is one shorter (1.69 Å) and four longer (1.78 Å) B–B bond length.
DOI: 10.17188/1707492
title: Materials Data on Li4Cr2Ni3Te3O16 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: 10.17188/1707493
title: Materials Data on K2Cu(Cl2O)2 by Materials Project

description: K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.
DOI: 10.17188/1707495
title: Materials Data on Dy2Cu(WO4)4 by Materials Project

description: Dy2Cu(WO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent WO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of W–O bond distances ranging from 1.83–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of W–O bond distances ranging from 1.79–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–O bond distances ranging from 2.14–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1707498
title: Materials Data on Nd4CdPd by Materials Project

description: Nd4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Nd–Pd bond lengths are 2.95 Å. All Nd–Cd bond lengths are 3.54 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Nd–Pd bond lengths are 2.96 Å. Both Nd–Cd bond lengths are 3.61 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Nd–Pd bond lengths are 3.66 Å. Both Nd–Cd bond lengths are 3.41 Å. Pd is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.