cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726458
title: Materials Data on RbTm(WO4)2 by Materials Project

description: RbTm(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.06 Å. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.24 Å) and four longer (2.28 Å) Tm–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Tm3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one W6+ atom.
DOI: 10.17188/1726459
title: Materials Data on Rb2U2Cl4O7 by Materials Project

description: Rb2U2O7Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. There are a spread of Rb–Cl bond distances ranging from 3.47–3.78 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.51 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.51 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–2.33 Å. There are a spread of U–Cl bond distances ranging from 2.73–2.91 Å. In the second U site, U is bonded in a 3-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–3.09 Å. There are a spread of U–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one U, and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a water-like geometry to one Rb and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Rb and one U atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to three Rb and one U atom. In the third Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two U atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two U atoms.
DOI: 10.17188/1726460
title: Materials Data on U3Sn4Pt3 by Materials Project

description: U3Pt3Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Pt and eight equivalent Sn atoms. All U–Pt bond lengths are 2.99 Å. There are four shorter (3.33 Å) and four longer (3.42 Å) U–Sn bond lengths. Pt is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.75 Å. Sn is bonded in a 3-coordinate geometry to six equivalent U and three equivalent Pt atoms.
DOI: 10.17188/1726461
title: Materials Data on Ca2TlGa by Materials Project

description: Ca2TlGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2TlGa ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Tl and one Ga atom. The Ca–Tl bond length is 3.13 Å. The Ca–Ga bond length is 2.92 Å. Tl is bonded in a linear geometry to two equivalent Ca atoms. Ga is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1726462
title: Materials Data on K2RbLuCl6 by Materials Project

description: (K)2RbLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbLuCl6 framework. In the RbLuCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Lu3+ atom.
DOI: 10.17188/1726463
title: Materials Data on BaSm2Sc2O7 by Materials Project

description: BaSm2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.57 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Sc–O bond distances ranging from 2.07–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Sc3+ atoms to form distorted edge-sharing OBa2Sm2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Sc3+ atom.
DOI: 10.17188/1726464
title: Materials Data on Hf7Au10 by Materials Project

description: Hf7Au10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Hf–Au bond distances ranging from 2.93–3.01 Å. In the second Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Au atoms. There are four shorter (2.83 Å) and four longer (2.84 Å) Hf–Au bond lengths. In the third Hf site, Hf is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Hf–Au bond distances ranging from 2.84–2.89 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Hf–Au bond distances ranging from 2.90–3.00 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Hf atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to five Hf atoms. In the third Au site, Au is bonded in a 6-coordinate geometry to six Hf atoms.
DOI: 10.17188/1726465
title: Materials Data on Li5Fe3(SbO5)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: 10.17188/1726467
title: Materials Data on SmHo3 by Materials Project

description: Ho3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.64 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. In the second Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. Both Ho–Ho bond lengths are 3.53 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. In the third Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. Sm is bonded to twelve Ho atoms to form SmHo12 cuboctahedra that share corners with six equivalent SmHo12 cuboctahedra, corners with twelve HoSm4Ho8 cuboctahedra, edges with eighteen HoSm4Ho8 cuboctahedra, faces with eight equivalent SmHo12 cuboctahedra, and faces with twelve HoSm4Ho8 cuboctahedra.
DOI: 10.17188/1726468
title: Materials Data on LiNdAu2 by Materials Project

description: LiNdAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Li–Au bond lengths are 3.06 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.06 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Nd atoms.
DOI: 10.17188/1726469
title: Materials Data on Cs3ZnI5 by Materials Project

description: Cs3ZnI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.89–4.46 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.22 Å. Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.66 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom.
DOI: 10.17188/1726470
title: Materials Data on H2CO2 by Materials Project

description: CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CH2O2 ribbons oriented in the (0, 0, 1) direction. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.
DOI: 10.17188/1726471
title: Materials Data on CoPH6NO5 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: 10.17188/1726472
title: Materials Data on Y2Al3Fe14 by Materials Project

description: Y2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.27 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.16 Å. All Y–Al bond lengths are 3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Y, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.88 Å. All Fe–Al bond lengths are 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Y, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted face and corner-sharing AlY2Fe10 cuboctahedra.
DOI: 10.17188/1726473
title: Materials Data on TiCrAgS4 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: 10.17188/1726474
title: Materials Data on Eu(HoS2)2 by Materials Project

description: Eu(HoS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ho–S bond distances ranging from 2.69–2.75 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ho–S bond distances ranging from 2.67–2.76 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Eu2+ atoms. In the second S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Ho3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Eu2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Ho3 trigonal bipyramids.
DOI: 10.17188/1726475
title: Materials Data on ThIrOs by Materials Project

description: ThOsIr is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to six equivalent Os and six equivalent Ir atoms. There are four shorter (3.23 Å) and two longer (3.24 Å) Th–Os bond lengths. There are four shorter (3.12 Å) and two longer (3.31 Å) Th–Ir bond lengths. Os is bonded to six equivalent Th, two equivalent Os, and four equivalent Ir atoms to form OsTh6Ir4Os2 cuboctahedra that share corners with eight equivalent IrTh6Ir2Os4 cuboctahedra, corners with ten equivalent OsTh6Ir4Os2 cuboctahedra, edges with six equivalent OsTh6Ir4Os2 cuboctahedra, faces with six equivalent OsTh6Ir4Os2 cuboctahedra, and faces with twelve equivalent IrTh6Ir2Os4 cuboctahedra. Both Os–Os bond lengths are 2.61 Å. All Os–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Th, four equivalent Os, and two equivalent Ir atoms to form IrTh6Ir2Os4 cuboctahedra that share corners with eight equivalent OsTh6Ir4Os2 cuboctahedra, corners with ten equivalent IrTh6Ir2Os4 cuboctahedra, edges with six equivalent IrTh6Ir2Os4 cuboctahedra, faces with six equivalent IrTh6Ir2Os4 cuboctahedra, and faces with twelve equivalent OsTh6Ir4Os2 cuboctahedra. Both Ir–Ir bond lengths are 2.77 Å.
DOI: 10.17188/1726476
title: Materials Data on SrReO2 by Materials Project

description: SrReO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded to six equivalent O atoms to form edge-sharing SrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.52 Å) Sr–O bond lengths. Re is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Re–O bond lengths are 2.08 Å. O is bonded to three equivalent Sr and two equivalent Re atoms to form a mixture of distorted corner and edge-sharing OSr3Re2 trigonal bipyramids.
DOI: 10.17188/1726477
title: Materials Data on Li3Cr(FeO3)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: 10.17188/1726478
title: Materials Data on FeMoAs2 by Materials Project

description: MoFeAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mo3+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent FeAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent FeAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–As bond distances ranging from 2.51–2.72 Å. Fe3+ is bonded to six As3- atoms to form distorted FeAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent FeAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent FeAs6 pentagonal pyramids, and faces with two equivalent FeAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–As bond distances ranging from 2.40–2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Mo3+, four equivalent Fe3+, and two equivalent As3- atoms. Both As–As bond lengths are 2.93 Å. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent Mo3+, two equivalent Fe3+, and two equivalent As3- atoms.
DOI: 10.17188/1726480
title: Materials Data on KBa3 by Materials Project

description: KBa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve Ba atoms to form KBa12 cuboctahedra that share corners with six equivalent KBa12 cuboctahedra, corners with twelve BaK4Ba8 cuboctahedra, edges with eighteen BaK4Ba8 cuboctahedra, faces with eight equivalent KBa12 cuboctahedra, and faces with twelve BaK4Ba8 cuboctahedra. There are six shorter (4.54 Å) and six longer (4.59 Å) K–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å. In the second Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å.
DOI: 10.17188/1726482
title: Materials Data on LiCo5O7F 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