cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741827
title: Materials Data on La4Fe(SbSe5)2 by Materials Project

description: La4Fe(SbSe5)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.20 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.24–3.46 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.21–3.46 Å. Fe2+ is bonded in a tetrahedral geometry to four Se2- atoms. All Fe–Se bond lengths are 2.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–2.92 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.02 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La3+ and one Sb3+ atom to form distorted SeLa5Sb octahedra that share corners with six SeLa5Sb octahedra and corners with two equivalent SeLa3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–56°. In the second Se2- site, Se2- is bonded to three La3+ and three Sb3+ atoms to form distorted SeLa3Sb3 octahedra that share corners with six SeLa5Sb octahedra, corners with four equivalent SeLa3Sb trigonal pyramids, edges with two equivalent SeLa3Sb trigonal pyramids, and faces with two equivalent SeLa3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–52°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth Se2- site, Se2- is bonded to three La3+ and one Sb3+ atom to form distorted SeLa3Sb trigonal pyramids that share corners with three SeLa5Sb octahedra, corners with four equivalent SeLa3Sb trigonal pyramids, an edgeedge with one SeLa3Sb3 octahedra, edges with two equivalent SeLa3Sb trigonal pyramids, and a faceface with one SeLa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 43–65°.
DOI: 10.17188/1741829
title: Materials Data on TaN3O8 by Materials Project

description: (TaO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two TaO8 clusters. In each TaO8 cluster, Ta5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. All Ta–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom.
DOI: 10.17188/1741830
title: Materials Data on SnH4 by Materials Project

description: SnH4 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of four hydrogen molecules and two H2Sn sheets oriented in the (0, 0, 1) direction. In each H2Sn sheet, Sn2+ is bonded in a 2-coordinate geometry to four equivalent H+0.50- atoms. There are two shorter (1.94 Å) and two longer (2.34 Å) Sn–H bond lengths. H+0.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1741831
title: Materials Data on Li4Cr3FeO8 by Materials Project

description: Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m 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 three equivalent CrO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.16 Å) and three longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Fe–O bond lengths are 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1741832
title: Materials Data on Th3Zn by Materials Project

description: Th3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Zn atoms to form ThTh8Zn4 cuboctahedra that share corners with twelve equivalent ThTh8Zn4 cuboctahedra, edges with eight equivalent ZnTh12 cuboctahedra, edges with sixteen ThTh8Zn4 cuboctahedra, faces with four equivalent ZnTh12 cuboctahedra, and faces with fourteen ThTh8Zn4 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.46 Å) Th–Th bond lengths. All Th–Zn bond lengths are 3.46 Å. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Zn atoms to form distorted ThTh8Zn4 cuboctahedra that share corners with four equivalent ThTh8Zn4 cuboctahedra, corners with eight equivalent ZnTh12 cuboctahedra, edges with twenty-four ThTh8Zn4 cuboctahedra, faces with six equivalent ZnTh12 cuboctahedra, and faces with twelve ThTh8Zn4 cuboctahedra. All Th–Zn bond lengths are 3.39 Å. Zn is bonded to twelve Th atoms to form ZnTh12 cuboctahedra that share corners with four equivalent ZnTh12 cuboctahedra, corners with eight equivalent ThTh8Zn4 cuboctahedra, edges with eight equivalent ZnTh12 cuboctahedra, edges with sixteen equivalent ThTh8Zn4 cuboctahedra, faces with four equivalent ZnTh12 cuboctahedra, and faces with fourteen ThTh8Zn4 cuboctahedra.
DOI: 10.17188/1741833
title: Materials Data on Er(Al2Cu)4 by Materials Project

description: Al8Cu4Er crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Er–Cu bond lengths are 3.36 Å. There are four shorter (3.06 Å) and eight longer (3.19 Å) Er–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and four longer (2.69 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.71 Å.
DOI: 10.17188/1741834
title: Materials Data on TiV3O8 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: 10.6084/m9.figshare.13708163.v1
title: Tables S1 from Slaying the last unicorn: discovery of histones in the microalga <i>Nanochlorum eucaryotum</i>

description: Histone candidates in N. eucaryotum
DOI: 10.17188/1741836
title: Materials Data on TaMo2C3 by Materials Project

description: TaMo2C3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.21 Å. Mo+4.50+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with nine equivalent MoC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.19 Å) and three longer (2.22 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+4.50+ atoms to form CMo6 octahedra that share corners with six equivalent CTa3Mo3 octahedra and edges with twelve CMo6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to three equivalent Ta3+ and three equivalent Mo+4.50+ atoms to form a mixture of corner and edge-sharing CTa3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.6084/m9.figshare.13708163
title: Tables S1 from Slaying the last unicorn: discovery of histones in the microalga <i>Nanochlorum eucaryotum</i>

description: Histone candidates in N. eucaryotum
DOI: 10.17188/1741838
title: Materials Data on GdCdPt2 by Materials Project

description: GdPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Gd–Pt bond lengths are 2.96 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.96 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1741839
title: Materials Data on MnNCl3 by Materials Project

description: NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight ammonia molecules and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are four shorter (2.38 Å) and two longer (2.39 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1741840
title: Materials Data on K3Bi3(PS4)4 by Materials Project

description: K3Bi3(PS4)4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All K–S bond lengths are 3.37 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All K–S bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1741841
title: Materials Data on Rb2NaYCl6 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: 10.17188/1741842
title: Materials Data on LiCoPO4 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: 10.17188/1741843
title: Materials Data on Zr(Zn10Ni)2 by Materials Project

description: Zr(NiZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.02 Å) and twelve longer (3.05 Å) Zr–Zn bond lengths. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent NiZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Ni cuboctahedra, and faces with six equivalent ZnZrZn10Ni cuboctahedra. There are six shorter (2.47 Å) and six longer (2.74 Å) Ni–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ni and six equivalent Zn atoms. There are two shorter (2.63 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Ni, and ten Zn atoms to form distorted ZnZrZn10Ni cuboctahedra that share corners with fifteen equivalent ZnZrZn10Ni cuboctahedra, edges with two equivalent ZnZrZn10Ni cuboctahedra, edges with three equivalent NiZn12 cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Ni cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.
DOI: 10.17188/1741844
title: Materials Data on LiMn2F5 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: 10.17188/1741845
title: Materials Data on ErAlNi by Materials Project

description: AlNiEr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.83 Å) and one longer (2.91 Å) Er–Ni bond lengths. There are two shorter (3.07 Å) and four longer (3.16 Å) Er–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Ni–Al bond lengths are 2.72 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.
DOI: 10.17188/1741846
title: Materials Data on BaTiCu4P4O17 by Materials Project

description: BaTiCu4P4O17 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.93 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent CuO5 square pyramids and corners with four equivalent PO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.98 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1741847
title: Materials Data on MgNp3 by Materials Project

description: MgNp3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Np atoms to form MgNp12 cuboctahedra that share corners with twelve equivalent MgNp12 cuboctahedra, edges with twenty-four equivalent NpMg4Np8 cuboctahedra, faces with six equivalent MgNp12 cuboctahedra, and faces with twelve equivalent NpMg4Np8 cuboctahedra. All Mg–Np bond lengths are 3.24 Å. Np is bonded to four equivalent Mg and eight equivalent Np atoms to form NpMg4Np8 cuboctahedra that share corners with twelve equivalent NpMg4Np8 cuboctahedra, edges with eight equivalent MgNp12 cuboctahedra, edges with sixteen equivalent NpMg4Np8 cuboctahedra, faces with four equivalent MgNp12 cuboctahedra, and faces with fourteen equivalent NpMg4Np8 cuboctahedra. All Np–Np bond lengths are 3.24 Å.
DOI: 10.17188/1741848
title: Materials Data on Tl2FeCu3S4 by Materials Project

description: FeCu3Tl2S4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.35 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.53 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 two equivalent Fe3+, two equivalent Cu1+, and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1741849
title: Materials Data on Er2TlIn by Materials Project

description: Er2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Er–Tl bond lengths are 3.25 Å. All Er–In bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In is bonded in a body-centered cubic geometry to eight equivalent Er atoms.