cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684553
title: Materials Data on Sc2FeB2Ru2Rh3 by Materials Project

description: Sc2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru, six Rh, and three equivalent B atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Ru bond lengths. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are a spread of Sc–B bond distances ranging from 2.63–2.93 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.16 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four Rh atoms.
DOI: 10.17188/1684554
title: Materials Data on Nd6Si4Ni7 by Materials Project

description: Nd6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.84–3.46 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.32 Å. In the second Nd site, Nd is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted face and edge-sharing NdSi4Ni8 cuboctahedra. There are a spread of Nd–Ni bond distances ranging from 2.97–3.39 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Nd–Si bond lengths. In the third Nd site, Nd is bonded in a 9-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.82–3.52 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Nd–Si bond lengths. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.43 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.42 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Nd and two equivalent Si atoms. Both Ni–Si bond lengths are 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Nd, one Ni, and three Si atoms. The Ni–Ni bond length is 2.70 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.59 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to four Nd, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Nd and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Nd and four Ni atoms.
DOI: 10.17188/1684555
title: Materials Data on Sr2ScGaO5 by Materials Project

description: Sr2ScGaO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sc3+ atoms to form distorted OSr4Sc2 octahedra that share corners with two equivalent OSr4Sc2 octahedra, corners with four equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr4Sc2 octahedra, and faces with four equivalent OSr4Sc2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Ga3+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with eight equivalent OSr4Sc2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 14–88°.
DOI: 10.17188/1684556
title: Materials Data on FeCoB by Materials Project

description: CoFeB is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Fe2+ is bonded in a 7-coordinate geometry to three equivalent Fe2+ and four equivalent B3- atoms. There are one shorter (2.32 Å) and two longer (2.42 Å) Fe–Fe bond lengths. All Fe–B bond lengths are 2.17 Å. Co1+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.14 Å. B3- is bonded in a 10-coordinate geometry to four equivalent Fe2+, four equivalent Co1+, and two equivalent B3- atoms. Both B–B bond lengths are 2.10 Å.
DOI: 10.17188/1684559
title: Materials Data on Sb2C6(Br3N)3 by Materials Project

description: C2Sb2NBr7(C2NBr)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C2NBr clusters and one C2Sb2NBr7 ribbon oriented in the (0, 1, 0) direction. In two of the C2NBr clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.32 Å. The C–Br bond length is 1.94 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- is bonded in a single-bond geometry to one C4+ atom. In two of the C2NBr clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.93 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- is bonded in a single-bond geometry to one C4+ atom. In the C2Sb2NBr7 ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one Br1- atom. The C–N bond length is 1.32 Å. The C–Br bond length is 1.94 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.52–2.64 Å. In the second Sb3- site, Sb3- is bonded to six Br1- atoms to form distorted corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Br bond distances ranging from 2.57–3.26 Å. N3- is bonded in a linear geometry to two C4+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Sb3- atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Sb3- atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3- atom. In the seventh Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Sb3- atoms.
DOI: 10.17188/1684560
title: Materials Data on Li4Y3CrO8 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: 10.17188/1684562
title: Materials Data on CaLa2CoO6 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: 10.17188/1684563
title: Materials Data on U2Be25Cu by Materials Project

description: Be25U2Cu crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a cuboctahedral geometry to twelve equivalent Be atoms. All Be–Be bond lengths are 2.13 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent U atoms. There are a spread of Be–Be bond distances ranging from 2.19–2.30 Å. Both Be–U bond lengths are 3.03 Å. In the third Be site, Be is bonded in a 1-coordinate geometry to nine Be, two equivalent U, and one Cu atom. There are four shorter (2.32 Å) and one longer (2.50 Å) Be–Be bond lengths. Both Be–U bond lengths are 2.97 Å. The Be–Cu bond length is 2.24 Å. U is bonded in a 12-coordinate geometry to twenty-four Be atoms. Cu is bonded in a cuboctahedral geometry to twelve equivalent Be atoms.
DOI: 10.17188/1684564
title: Materials Data on SbSeBr by Materials Project

description: SbSeBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SbSeBr ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form edge-sharing SbSe3Br2 square pyramids. There are one shorter (2.65 Å) and two longer (2.83 Å) Sb–Se bond lengths. Both Sb–Br bond lengths are 2.97 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1684565
title: Materials Data on CuBr4(NO)2 by Materials Project

description: Cu(OBr)2N2(Br)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules; two Cu(OBr)2 ribbons oriented in the (0, 0, 1) direction; and two N2 ribbons oriented in the (0, 0, 1) direction. In each Cu(OBr)2 ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Br2+ atoms. Both O–Br bond lengths are 2.09 Å. Br2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In each N2 ribbon, N3- is bonded in a linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 3.08 Å.
DOI: 10.17188/1684566
title: Materials Data on Li2FeCoO4 by Materials Project

description: Li2FeCoO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is two shorter (1.95 Å) and four longer (1.96 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3FeCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six equivalent OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1684568
title: Materials Data on Th2(FeNi)5 by Materials Project

description: Th2(FeNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Fe and twelve Ni atoms. There are four shorter (2.91 Å) and two longer (2.92 Å) Th–Fe bond lengths. There are eight shorter (3.20 Å) and four longer (3.22 Å) Th–Ni bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Ni atoms. There are a spread of Th–Fe bond distances ranging from 2.87–3.22 Å. All Th–Ni bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Th, two equivalent Fe, and four equivalent Ni atoms. Both Fe–Fe bond lengths are 2.44 Å. All Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Th and six Ni atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Ni bond lengths. In the third Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form distorted FeTh4Fe4Ni4 cuboctahedra that share corners with four equivalent FeTh4Fe4Ni4 cuboctahedra, corners with twelve NiTh4Fe5Ni3 cuboctahedra, edges with two equivalent FeTh4Fe4Ni4 cuboctahedra, edges with eight equivalent NiTh4Fe5Ni3 cuboctahedra, faces with two equivalent FeTh4Fe4Ni4 cuboctahedra, and faces with eight equivalent NiTh4Fe5Ni3 cuboctahedra. All Fe–Ni bond lengths are 2.51 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form distorted NiTh4Fe4Ni4 cuboctahedra that share corners with four equivalent FeTh4Fe4Ni4 cuboctahedra, corners with twelve NiTh4Fe5Ni3 cuboctahedra, edges with ten NiTh4Fe5Ni3 cuboctahedra, and faces with ten NiTh4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four Th, five Fe, and three Ni atoms to form distorted NiTh4Fe5Ni3 cuboctahedra that share corners with two equivalent FeTh4Fe4Ni4 cuboctahedra, corners with fourteen NiTh4Fe4Ni4 cuboctahedra, edges with two equivalent FeTh4Fe4Ni4 cuboctahedra, edges with eight NiTh4Fe4Ni4 cuboctahedra, faces with two equivalent FeTh4Fe4Ni4 cuboctahedra, and faces with eight NiTh4Fe4Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Ni–Ni bond lengths.
DOI: 10.17188/1684569
title: Materials Data on SrIn2(PO4)4 by Materials Project

description: SrIn2(PO4)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.75 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.19 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Sr, one In, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Sr, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Sr and one P atom.
DOI: 10.17188/1684570
title: Materials Data on U2AsSe by Materials Project

description: U2AsSe is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to four equivalent As and four equivalent Se atoms. All U–As bond lengths are 3.03 Å. All U–Se bond lengths are 3.09 Å. As is bonded in a body-centered cubic geometry to eight equivalent U atoms. Se is bonded in a body-centered cubic geometry to eight equivalent U atoms.
DOI: 10.17188/1684571
title: Materials Data on LiTiCrSO8 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: 10.17188/1684572
title: Materials Data on Ir2Ru2O5 by Materials Project

description: RuRuIr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ruthenium molecule and one RuIr2O5 sheet oriented in the (0, 0, 1) direction. In the RuIr2O5 sheet, Ru2+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing RuO12 cuboctahedra. There are eight shorter (2.31 Å) and four longer (2.42 Å) Ru–O bond lengths. Ir3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ir–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ru2+ and two equivalent Ir3+ atoms to form a mixture of distorted edge and corner-sharing OIr2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Ru2+ atoms.
DOI: 10.17188/1684574
title: Materials Data on WO3 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: 10.17188/1684575
title: Materials Data on Li7Fe7SiO16 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: 10.17188/1684576
title: Materials Data on CaTmRh2 by Materials Project

description: CaTmRh2 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 Rh atoms. All Ca–Rh bond lengths are 2.94 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tm atoms.
DOI: 10.17188/1684577
title: Materials Data on KMo2P3O13 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