cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753398
title: Materials Data on Li2V(CO3)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: 10.17188/1753399
title: Materials Data on NaNb6O16 by Materials Project

description: NaNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.83 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to seven O atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.
DOI: 10.17188/1753401
title: Materials Data on LiFePO5 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: 10.17188/1753402
title: Materials Data on Y2TlPb by Materials Project

description: Y2TlPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2TlPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Tl and one Pb atom. The Y–Tl bond length is 3.03 Å. The Y–Pb bond length is 2.86 Å. Tl is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1753403
title: Materials Data on Na2LuMoPO8 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: 10.17188/1753404
title: Materials Data on LiVB2O5 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: 10.17188/1753406
title: Materials Data on Ba3Fe2Cl2O5 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: 10.17188/1753407
title: Materials Data on BaIO5 by Materials Project

description: BaO5I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaO5I sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 7-coordinate geometry to eight O and one I atom. There are a spread of Ba–O bond distances ranging from 2.71–3.38 Å. The Ba–I bond length is 3.42 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Ba and two O atoms. I is bonded in a single-bond geometry to one Ba atom.
DOI: 10.17188/1753410
title: Materials Data on SrLaCl5 by Materials Project

description: SrLaCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.64 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.88–2.94 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent La3+ atoms.
DOI: 10.17188/1753411
title: Materials Data on CaCePd2 by Materials Project

description: CaCePd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.08 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ce–Pd bond lengths are 3.08 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.
DOI: 10.17188/1753412
title: Materials Data on Na3SbS3 by Materials Project

description: Na3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are three shorter (2.87 Å) and three longer (3.11 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are three shorter (2.88 Å) and three longer (3.08 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are three shorter (3.05 Å) and three longer (3.16 Å) Na–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing SNa6Sb pentagonal bipyramids.
DOI: 10.17188/1753413
title: Materials Data on AsO3 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: 10.17188/1753414
title: Materials Data on Nb12Al3In by Materials Project

description: Nb12InAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.23 Å. Both Nb–In bond lengths are 2.96 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.23 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.53–3.11 Å. There are two shorter (2.92 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.50–3.27 Å. Both Nb–In bond lengths are 2.97 Å. Both Nb–Al bond lengths are 2.89 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one In, and three Al atoms. There are one shorter (2.56 Å) and one longer (2.70 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are one shorter (2.87 Å) and two longer (2.92 Å) Nb–Al bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.
DOI: 10.17188/1753415
title: Materials Data on U4Ge6Os7 by Materials Project

description: U4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Os and six equivalent Ge atoms to form UGe6Os6 cuboctahedra that share corners with twelve equivalent UGe6Os6 cuboctahedra, faces with six equivalent UGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All U–Os bond lengths are 2.95 Å. All U–Ge bond lengths are 2.99 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent UGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.57 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Os–Ge bond lengths are 2.63 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U and five Os atoms.
DOI: 10.17188/1753416
title: Materials Data on Ce10(NiSn)3 by Materials Project

description: Ce10(NiSn)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to two Ni and three Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ce–Ni bond lengths. There are one shorter (3.22 Å) and two longer (3.31 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, three Ni, and two equivalent Sn atoms. Both Ce–Ce bond lengths are 2.94 Å. There are two shorter (2.94 Å) and one longer (3.44 Å) Ce–Ni bond lengths. Both Ce–Sn bond lengths are 3.24 Å. In the third Ce site, Ce is bonded to two equivalent Ni and three Sn atoms to form a mixture of distorted corner and face-sharing CeNi2Sn3 trigonal bipyramids. Both Ce–Ni bond lengths are 2.80 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Ce–Sn bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Ce, three Ni, and three Sn atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.46 Å. There are two shorter (3.25 Å) and one longer (3.50 Å) Ce–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. The Ni–Ni bond length is 2.70 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Ce and one Sn atom. The Ni–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the second Sn site, Sn is bonded in a distorted q6 geometry to ten Ce atoms.
DOI: 10.17188/1753417
title: Materials Data on Hf6Ga16Pd7 by Materials Project

description: Hf6Pd7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent Ga atoms. All Hf–Pd bond lengths are 3.22 Å. All Hf–Ga bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted face and corner-sharing PdHf4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Pd atoms.
DOI: 10.17188/1753419
title: Materials Data on Er3Ge13Rh4 by Materials Project

description: Er3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Er–Rh bond lengths are 3.19 Å. There are eight shorter (3.13 Å) and four longer (3.23 Å) Er–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Er, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 3.10 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1753420
title: Materials Data on Li4CoCu3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1753421
title: Materials Data on MnO2 by Materials Project

description: MnO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms.
DOI: 10.17188/1753422
title: Materials Data on Hf3TaCo8 by Materials Project

description: Hf3TaCo8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Co atoms. There are three shorter (2.97 Å) and one longer (3.00 Å) Hf–Hf bond lengths. There are a spread of Hf–Co bond distances ranging from 2.84–2.86 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Co atoms. The Hf–Ta bond length is 2.93 Å. There are a spread of Hf–Co bond distances ranging from 2.83–2.89 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Co atoms. All Hf–Ta bond lengths are 2.96 Å. There are a spread of Hf–Co bond distances ranging from 2.79–2.84 Å. Ta is bonded in a 12-coordinate geometry to four Hf and twelve Co atoms. There are nine shorter (2.82 Å) and three longer (2.84 Å) Ta–Co bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Hf, two equivalent Ta, and six Co atoms to form a mixture of face, edge, and corner-sharing CoHf4Ta2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.43 Å. In the second Co site, Co is bonded to five Hf, one Ta, and six Co atoms to form a mixture of face, edge, and corner-sharing CoHf5TaCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.44 Å. In the third Co site, Co is bonded to three equivalent Hf, three equivalent Ta, and six Co atoms to form CoHf3Ta3Co6 cuboctahedra that share corners with eighteen CoHf4Ta2Co6 cuboctahedra, edges with six equivalent CoHf3Ta3Co6 cuboctahedra, and faces with eighteen CoHf4Ta2Co6 cuboctahedra. In the fourth Co site, Co is bonded to six Hf and six Co atoms to form CoHf6Co6 cuboctahedra that share corners with eighteen CoHf4Ta2Co6 cuboctahedra, edges with six equivalent CoHf6Co6 cuboctahedra, and faces with eighteen CoHf4Ta2Co6 cuboctahedra.
DOI: 10.17188/1753424
title: Materials Data on Re6Pb3C2S2(N2O13)2 by Materials Project

description: Re6Pb3C2S2(N2O13)2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.78 Å) Re–O bond length. There are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 9-coordinate geometry to two equivalent S2- and seven O2- atoms. There are one shorter (3.11 Å) and one longer (3.18 Å) Pb–S bond lengths. There are a spread of Pb–O bond distances ranging from 2.50–2.90 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Pb–O bond lengths. C4+ is bonded in a 2-coordinate geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.30 Å. The C–S bond length is 1.79 Å. N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.33+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ atom.
DOI: 10.17188/1753425
title: Materials Data on Tl(Mo3S4)2 by Materials Project

description: Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.90 Å) and six longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.
DOI: 10.17188/1753427
title: Materials Data on Li3CrBAsO7 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