cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684518
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to nine equivalent Ca and three equivalent Mg atoms to form distorted CaCa9Mg3 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, edges with twelve equivalent CaCa9Mg3 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve equivalent CaCa9Mg3 cuboctahedra. There are six shorter (3.45 Å) and three longer (3.79 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.50 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa9Mg3 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa9Mg3 cuboctahedra, and faces with thirteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa9Mg3 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa9Mg3 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths.
DOI: 10.17188/1684519
title: Materials Data on LuMn2SiC by Materials Project

description: LuMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C3- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Lu–Si bond lengths. All Lu–C bond lengths are 2.56 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C3- atom. There are two shorter (2.36 Å) and one longer (2.39 Å) Mn–Si bond lengths. The Mn–C bond length is 1.82 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Lu3+ and six equivalent Mn2+ atoms. C3- is bonded to four equivalent Lu3+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing CLu4Mn2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1684520
title: Materials Data on ZnS 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: 10.17188/1684521
title: Materials Data on BNF8 by Materials Project

description: BF4NF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four tetrafluoroazanium molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1684522
title: Materials Data on Na5Mn2O8 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: 10.17188/1684523
title: Materials Data on ErClO by Materials Project

description: ErOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Er–O bond lengths are 2.23 Å. There are four shorter (3.07 Å) and one longer (3.08 Å) Er–Cl bond lengths. O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms.
DOI: 10.17188/1684526
title: Materials Data on Lu2MgS4 by Materials Project

description: MgLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.35–2.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.62–3.30 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted edge-sharing LuS6 pentagonal pyramids. There are a spread of Lu–S bond distances ranging from 2.54–2.79 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Lu3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Lu3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Lu3+ atoms.
DOI: 10.17188/1684527
title: Materials Data on Li5Fe6(BO3)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: 10.17188/1684528
title: Materials Data on Zn(H3C)2 by Materials Project

description: Zn(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two dimethylzinc molecules. Zn2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Zn–C bond lengths are 1.94 Å. C4- is bonded to one Zn2+ and three H1+ atoms to form corner-sharing CZnH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1684529
title: Materials Data on CrGaRh2 by Materials Project

description: CrRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.63 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1684530
title: Materials Data on Ce(AlAu)2 by Materials Project

description: Ce(AuAl)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.38 Å) and four longer (3.42 Å) Ce–Au bond lengths. There are four shorter (3.39 Å) and four longer (3.43 Å) Ce–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ce and four equivalent Al atoms to form distorted AuCe4Al4 tetrahedra that share corners with twelve equivalent AlCe4Au4 tetrahedra, edges with two equivalent AlCe4Au4 tetrahedra, edges with four equivalent AuCe4Al4 tetrahedra, and faces with four equivalent AuCe4Al4 tetrahedra. All Au–Al bond lengths are 2.59 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.51 Å) and four longer (2.61 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ce and four equivalent Au atoms to form distorted AlCe4Au4 tetrahedra that share corners with twelve equivalent AuCe4Al4 tetrahedra, edges with two equivalent AuCe4Al4 tetrahedra, edges with four equivalent AlCe4Au4 tetrahedra, and faces with four equivalent AlCe4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Au atoms.
DOI: 10.17188/1684531
title: Materials Data on Mn5(AsO8)2 by Materials Project

description: Mn5(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mn5(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of As–O bond distances ranging from 1.68–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+4.40+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn+4.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+4.40+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.40+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.40+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.40+ atoms.
DOI: 10.17188/1684532
title: Materials Data on LiVF4 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: 10.17188/1684533
title: Materials Data on NaCu3PbSe4 by Materials Project

description: NaCu3PbSe4 is Matlockite-derived structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.70 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent PbSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.62 Å. Se2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Cu+1.67+, and one Pb2+ atom.
DOI: 10.17188/1684534
title: Materials Data on NbPd by Materials Project

description: Pd1Nb1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent Nb and six equivalent Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with twelve NbNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve equivalent PdNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve equivalent PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the second Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the third Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Nb and six equivalent Pd atoms to form distorted PdNb6Pd6 cuboctahedra that share corners with twelve PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve PdNb6Pd6 cuboctahedra, faces with six equivalent PdNb6Pd6 cuboctahedra, and faces with twelve NbNb6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to six Nb and ten equivalent Pd atoms to form distorted PdNb6Pd10 cuboctahedra that share corners with ten NbNb6Pd6 cuboctahedra, corners with twelve PdNb6Pd6 cuboctahedra, edges with eight NbNb6Pd6 cuboctahedra, edges with sixteen PdNb6Pd6 cuboctahedra, faces with sixteen equivalent PdNb6Pd10 cuboctahedra, and faces with eighteen NbNb6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–5.75 Å.
DOI: 10.17188/1684535
title: Materials Data on Cs2PrAuCl6 by Materials Project

description: Cs2PrAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent PrCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.76 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Pr3+, and one Au1+ atom.
DOI: 10.17188/1684536
title: Materials Data on Tb2Si3Rh by Materials Project

description: Tb2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to twelve equivalent Si4- atoms to form TbSi12 cuboctahedra that share edges with twelve equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with six equivalent TbSi8 hexagonal bipyramids. There are six shorter (3.08 Å) and six longer (3.09 Å) Tb–Si bond lengths. In the second Tb4+ site, Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with eight equivalent TbSi8 hexagonal bipyramids, edges with four equivalent TbSi12 cuboctahedra, edges with four equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with two equivalent TbSi8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.11 Å) Tb–Si bond lengths. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.37 Å. Si4- is bonded in a 1-coordinate geometry to six Tb4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1684537
title: Materials Data on U4CuTe12 by Materials Project

description: U4CuTe12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of U–Te bond distances ranging from 3.26–3.50 Å. In the second U+5.50+ site, U+5.50+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.49 Å. In the third U+5.50+ site, U+5.50+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of U–Te bond distances ranging from 3.14–3.56 Å. Cu2+ is bonded in a trigonal bipyramidal geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.50–2.73 Å. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three U+5.50+, one Cu2+, and one Te2- atom. The Te–Te bond length is 3.33 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four U+5.50+ and one Te2- atom. The Te–Te bond length is 3.79 Å. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two U+5.50+ and one Te2- atom. The Te–Te bond length is 3.65 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four U+5.50+ and two Te2- atoms. There are one shorter (2.96 Å) and one longer (3.16 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to three U+5.50+, one Cu2+, and one Te2- atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four U+5.50+, one Cu2+, and one Te2- atom. The Te–Te bond length is 3.00 Å. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to four U+5.50+, one Cu2+, and one Te2- atom. The Te–Te bond length is 3.85 Å. In the eighth Te2- site, Te2- is bonded in a 12-coordinate geometry to two equivalent U+5.50+ and ten Te2- atoms. The Te–Te bond length is 3.37 Å. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four U+5.50+ and one Te2- atom.
DOI: 10.17188/1684538
title: Materials Data on KCoF4 by Materials Project

description: KCoF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.93–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.85 Å. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.82–2.05 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom.
DOI: 10.17188/1684539
title: Materials Data on Nd2(WO4)3 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: 10.17188/1684540
title: Materials Data on CrBiO3 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: 10.17188/1684542
title: Materials Data on MnZn(Si2O5)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: 10.17188/1684543
title: Materials Data on MnTc2Ge by Materials Project

description: Tc2MnGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Ge4+ atoms. All Tc–Mn bond lengths are 2.60 Å. All Tc–Ge bond lengths are 2.60 Å. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. Ge4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.5281/zenodo.4485719
title: The complete genome sequence and comparative genomic analyses of four phages (NJ-P3, NB-P21, NC-P34 and NN-P42)

description: We downloaded and reanalyzed the raw data of four phages genomes (NJ-P3, NB-P21, NC-P34, NN-P42). This is the reassembled whole genomes and comparative genomic analyses of four phages.
DOI: 10.17188/1684544
title: Materials Data on Yb5(Ge5Ir2)2 by Materials Project

description: Yb5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Yb–Ir bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and four longer (3.31 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Ir and eight Ge atoms to form distorted face-sharing YbGe8Ir4 cuboctahedra. All Yb–Ir bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 2.92–3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Yb–Ir bond lengths are 3.33 Å. There are a spread of Yb–Ge bond distances ranging from 3.27–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.85 Å.