cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757594
title: Materials Data on RbFeBP2HO9 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: 10.17188/1757595
title: Materials Data on PrGePd by Materials Project

description: PrPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.10–3.23 Å. There are a spread of Pr–Ge bond distances ranging from 3.20–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.26–3.34 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.21 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.07–3.28 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.36 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.20 Å. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.63–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.83 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pd, and one Ge atom.
DOI: 10.17188/1757596
title: Materials Data on KSm(MoO4)2 by Materials Project

description: KSm(MoO4)2 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.69 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Sm–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom.
DOI: 10.17188/1757597
title: Materials Data on SrCa7Ti2Mn6O24 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: 10.17188/1757598
title: Materials Data on BaLaMn2O6 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: 10.17188/1757599
title: Materials Data on Sr20P12Br3O48F by Materials Project

description: Sr20P12O48Br3F crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.06 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one F atom. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. The Sr–Br bond length is 3.12 Å. The Sr–F bond length is 3.07 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form BrSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one FSr6 octahedra. In the second Br site, Br is bonded to six equivalent Sr atoms to form face-sharing BrSr6 octahedra. F is bonded to six equivalent Sr atoms to form FSr6 octahedra that share faces with two equivalent BrSr6 octahedra.
DOI: 10.17188/1757600
title: Materials Data on Li2Fe3Si3O10 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: 10.17188/1757603
title: Materials Data on Yb5Si3C by Materials Project

description: Yb5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Yb–Si bond lengths are 3.05 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Yb–Si bond distances ranging from 3.14–3.47 Å. Both Yb–C bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to nine Yb3+ atoms. C3- is bonded to six equivalent Yb3+ atoms to form face-sharing CYb6 octahedra.
DOI: 10.17188/1757604
title: Materials Data on CeMg5 by Materials Project

description: Mg5Ce crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ce atoms. There are four shorter (3.26 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with nine equivalent MgCe3Mg9 cuboctahedra, corners with nine equivalent CeMg12 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, and faces with five equivalent MgCe3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.35 Å. All Mg–Ce bond lengths are 3.35 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with eighteen equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six equivalent MgCe3Mg9 cuboctahedra.
DOI: 10.17188/1757605
title: Materials Data on MnH10SeO9 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: 10.17188/1757606
title: Materials Data on Ba3TaN3 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: 10.17188/1757608
title: Materials Data on NaLi2Tl by Materials Project

description: NaLi2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaLi2Tl ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Li atoms. Both Na–Li bond lengths are 3.18 Å. Li is bonded in a linear geometry to one Na and one Tl atom. The Li–Tl bond length is 2.94 Å. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1757609
title: Materials Data on PtAu by Materials Project

description: PtAu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Pt2- and six equivalent Au2+ atoms to form PtPt6Au6 cuboctahedra that share corners with twelve equivalent AuPt6 cuboctahedra, corners with eighteen equivalent PtPt6Au6 cuboctahedra, edges with six equivalent PtPt6Au6 cuboctahedra, edges with twelve equivalent AuPt6 cuboctahedra, and faces with eight equivalent PtPt6Au6 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. All Pt–Au bond lengths are 2.91 Å. Au2+ is bonded to six equivalent Pt2- atoms to form distorted AuPt6 cuboctahedra that share corners with twelve equivalent PtPt6Au6 cuboctahedra, corners with twelve equivalent AuPt6 cuboctahedra, edges with six equivalent AuPt6 cuboctahedra, edges with twelve equivalent PtPt6Au6 cuboctahedra, and faces with two equivalent AuPt6 cuboctahedra.
DOI: 10.17188/1757610
title: Materials Data on Ti4CoS8 by Materials Project

description: Ti4CoS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CoS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.38–2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CoS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.36 Å) and two longer (2.38 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom.
DOI: 10.17188/1757611
title: Materials Data on La2ZrCuO6 by Materials Project

description: La2ZrCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.71 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.94 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.77 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Zr–O bond distances ranging from 2.10–2.13 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are four shorter (2.01 Å) and two longer (2.43 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two equivalent Zr4+ atoms to form distorted corner-sharing OLa2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Zr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Zr4+, and one Cu2+ atom.
DOI: 10.17188/1757612
title: Materials Data on LiCrP2O7 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: 10.17188/1757613
title: Materials Data on Li(FeO2)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: 10.17188/1757614
title: Materials Data on Er2MgNi2 by Materials Project

description: MgEr2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.89 Å. Er is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.83 Å) and four longer (2.86 Å) Er–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Er, and one Ni atom. The Ni–Ni bond length is 2.46 Å.
DOI: 10.17188/1757615
title: Materials Data on K2RbPt by Materials Project

description: RbK2Pt crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb is bonded in a square co-planar geometry to four Pt atoms. All Rb–Pt bond lengths are 3.84 Å. K is bonded in a water-like geometry to two equivalent Pt atoms. Both K–Pt bond lengths are 3.33 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent K atoms. All Pt–K bond lengths are 3.33 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent K atoms.
DOI: 10.17188/1757616
title: Materials Data on Li4Mn3Fe(BO3)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: 10.17188/1757617
title: Materials Data on CaSn2S5 by Materials Project

description: CaSn2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.27 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are two shorter (2.42 Å) and two longer (2.43 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1757618
title: Materials Data on ThBr2 by Materials Project

description: ThBr2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th is bonded in a square co-planar geometry to four equivalent Br atoms. There are two shorter (2.90 Å) and two longer (2.94 Å) Th–Br bond lengths. Br is bonded in a water-like geometry to two equivalent Th atoms.
DOI: 10.17188/1757619
title: Materials Data on TiCo2Sn by Materials Project

description: Co2TiSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Co and two equivalent Sn atoms. All Ti–Co bond lengths are 2.59 Å. Both Ti–Sn bond lengths are 2.94 Å. Co is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Sn atoms. All Co–Sn bond lengths are 2.71 Å. Sn is bonded in a 10-coordinate geometry to two equivalent Ti and eight equivalent Co atoms.
DOI: 10.17188/1757621
title: Materials Data on NaFe3Si3O10 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: 10.17188/1757622
title: Materials Data on Zr2Sb3Pd by Materials Project

description: Zr2PdSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr+3.50+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.11 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Pd–Sb bond lengths are 2.80 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Zr+3.50+ atoms. In the second Sb3- site, Sb3- is bonded to four equivalent Zr+3.50+ and four equivalent Pd2+ atoms to form a mixture of distorted face and corner-sharing SbZr4Pd4 hexagonal bipyramids.
DOI: 10.17188/1757623
title: Materials Data on LiCoCuO4 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: 10.17188/1757624
title: Materials Data on Li2V5(PO4)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: 10.17188/1757626
title: Materials Data on Sr2HgGe by Materials Project

description: Sr2HgGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgGe ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Hg and one Ge atom. The Sr–Hg bond length is 3.54 Å. The Sr–Ge bond length is 2.87 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. Ge is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1757627
title: Materials Data on Ba4RuN4 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