cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753428
title: Materials Data on Fe4Ni4PdS8 by Materials Project

description: Fe4PdNi4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.17 Å) and three longer (2.19 Å) Fe–S bond lengths. Pd2+ is bonded to six equivalent S2- atoms to form PdS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Pd–S bond lengths are 2.50 Å. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.14 Å) and three longer (2.20 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, one Pd2+, and two equivalent Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1753429
title: Materials Data on Sr2MgIn by Materials Project

description: Sr2MgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Sr–Mg bond lengths are 3.56 Å. All Sr–In bond lengths are 3.56 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1753431
title: Materials Data on Cu2PC2SO13 by Materials Project

description: Cu2C2PSO9(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight oxygen molecules and one Cu2C2PSO9 sheet oriented in the (1, 0, 0) direction. In the Cu2C2PSO9 sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.56 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one PCO3 tetrahedra and corners with two equivalent SCO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.25 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one C and one P atom. The C–C bond length is 1.22 Å. The C–P bond length is 1.74 Å. In the second C site, C is bonded in a linear geometry to one C and one S atom. The C–S bond length is 1.72 Å. P is bonded to one C and three O atoms to form PCO3 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. S is bonded to one C and three O atoms to form distorted SCO3 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Cu and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cu and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.28 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom.
DOI: 10.17188/1753432
title: Materials Data on TlAsO4 by Materials Project

description: TlAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.81 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom.
DOI: 10.17188/1753434
title: Materials Data on CsTb(NbBr3)6 by Materials Project

description: CsTb(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.09 Å) and six longer (4.19 Å) Cs–Br bond lengths. Tb3+ is bonded to six equivalent Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tb–Br bond lengths are 2.87 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TbBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.00 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tb3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1753435
title: Materials Data on Tb2IrAu by Materials Project

description: Tb2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Tb–Ir bond lengths are 3.06 Å. All Tb–Au bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1753436
title: Materials Data on CsLaCl4O3 by Materials Project

description: CsLaO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 7-coordinate geometry to one O and six Cl atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.60–3.70 Å. La is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of La–O bond distances ranging from 2.39–2.53 Å. There are a spread of La–Cl bond distances ranging from 2.92–2.96 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and one La atom. In the second O site, O is bonded in a single-bond geometry to one La and two equivalent Cl atoms. Both O–Cl bond lengths are 2.48 Å. In the third O site, O is bonded in a single-bond geometry to one La and two equivalent Cl atoms. Both O–Cl bond lengths are 2.47 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent La atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent Cs, one La, and two O atoms.
DOI: 10.17188/1753437
title: Materials Data on Ni(PO3)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: 10.17188/1753438
title: Materials Data on Li2CdIn by Materials Project

description: Li2CdIn 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 four equivalent Cd and four equivalent In atoms. All Li–Cd bond lengths are 2.90 Å. All Li–In bond lengths are 2.90 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1753439
title: Materials Data on Rh2(CN2)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: 10.17188/1753440
title: Materials Data on Li2Mn2CrO6 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: 10.17188/1753441
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1753442
title: Materials Data on Ca2Si3O11 by Materials Project

description: (Ca4Si6O19)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight water dihydrate molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.63 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom.
DOI: 10.17188/1753443
title: Materials Data on ErAsSe by Materials Project

description: ErAsSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Er–As bond distances ranging from 3.06–3.15 Å. There are a spread of Er–Se bond distances ranging from 2.88–3.02 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent As1- atoms. There are two shorter (2.58 Å) and two longer (2.95 Å) As–As bond lengths. Se2- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms.
DOI: 10.17188/1753445
title: Materials Data on Sr3Mo by Materials Project

description: Sr3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Mo atoms to form a mixture of distorted face, edge, and corner-sharing SrSr4Mo4 tetrahedra. All Sr–Sr bond lengths are 3.67 Å. All Sr–Mo bond lengths are 3.67 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Sr and six equivalent Mo atoms. All Sr–Mo bond lengths are 4.24 Å. Mo is bonded in a body-centered cubic geometry to fourteen Sr atoms.
DOI: 10.17188/1753446
title: Materials Data on Li5Cr2Cu5O12 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: 10.17188/1753447
title: Materials Data on UNi7(BO4)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: 10.17188/1753448
title: Materials Data on WO5 by Materials Project

description: WO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two WO3 ribbons oriented in the (0, 1, 0) direction. In each WO3 ribbon, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1753449
title: Materials Data on AlNiAg2F7 by Materials Project

description: NiAg2AlF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent AlF6 octahedra, and edges with six AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ni–F bond distances ranging from 2.00–2.03 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent AlF6 octahedra, edges with four equivalent AgF8 hexagonal bipyramids, edges with two equivalent AlF6 octahedra, and edges with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ag–F bond distances ranging from 2.39–2.78 Å. In the second Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share edges with six AgF8 hexagonal bipyramids, edges with two equivalent NiF6 octahedra, and edges with four equivalent AlF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.50–2.90 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent NiF6 octahedra, and edges with six AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is four shorter (1.82 Å) and two longer (1.83 Å) Al–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ag1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ni2+, two Ag1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ni2+, two Ag1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ag1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1753450
title: Materials Data on Sr3TaCoO7 by Materials Project

description: Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.99–2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with twelve OSr5Co octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the second O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with eight OSr5Ta octahedra and edges with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with eight OSr5Co octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with six OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Co3+ atom.
DOI: 10.17188/1753451
title: Materials Data on Li4Cr2Si3O10 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: 10.17188/1753452
title: Materials Data on LaPu3 by Materials Project

description: Pu3La is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight equivalent Pu and four equivalent La atoms to form PuLa4Pu8 cuboctahedra that share corners with four equivalent PuLa4Pu8 cuboctahedra, corners with eight equivalent LaPu12 cuboctahedra, edges with twenty-four PuLa4Pu8 cuboctahedra, faces with six equivalent LaPu12 cuboctahedra, and faces with twelve PuLa4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.48 Å. All Pu–La bond lengths are 3.47 Å. In the second Pu site, Pu is bonded to eight Pu and four equivalent La atoms to form PuLa4Pu8 cuboctahedra that share corners with twelve equivalent PuLa4Pu8 cuboctahedra, edges with eight equivalent LaPu12 cuboctahedra, edges with sixteen PuLa4Pu8 cuboctahedra, faces with four equivalent LaPu12 cuboctahedra, and faces with fourteen PuLa4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.47 Å. All Pu–La bond lengths are 3.48 Å. La is bonded to twelve Pu atoms to form LaPu12 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with eight equivalent PuLa4Pu8 cuboctahedra, edges with eight equivalent LaPu12 cuboctahedra, edges with sixteen equivalent PuLa4Pu8 cuboctahedra, faces with four equivalent LaPu12 cuboctahedra, and faces with fourteen PuLa4Pu8 cuboctahedra.
DOI: 10.17188/1753453
title: Materials Data on KPt3O4 by Materials Project

description: KPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.54 Å. Pt+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.07 Å. O2- is bonded to two equivalent K1+ and three equivalent Pt+2.33+ atoms to form a mixture of edge and corner-sharing OK2Pt3 trigonal bipyramids.