cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700440
title: Materials Data on Rb(SnAu)4 by Materials Project

description: Rb(AuSn)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four equivalent Au and four equivalent Sn atoms. There are two shorter (3.28 Å) and two longer (3.36 Å) Rb–Au bond lengths. There are two shorter (3.38 Å) and two longer (3.55 Å) Rb–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to two equivalent Rb, one Au, and two Sn atoms. The Au–Au bond length is 2.96 Å. There are one shorter (2.65 Å) and one longer (2.68 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a distorted bent 150 degrees geometry to two Sn atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two Au atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Rb, two Au, and two equivalent Sn atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) Sn–Sn bond lengths.
DOI: 10.17188/1700441
title: Materials Data on LiV4OF11 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: 10.17188/1700442
title: Materials Data on Ta4CoP by Materials Project

description: Ta4CoP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent P atoms. Both Ta–Co bond lengths are 2.59 Å. Both Ta–P bond lengths are 2.64 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Co atoms. Both Co–Co bond lengths are 2.51 Å. P is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent P atoms. Both P–P bond lengths are 2.51 Å.
DOI: 10.17188/1700443
title: Materials Data on HfSiW4 by Materials Project

description: HfW4Si is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Si atoms. All Hf–W bond lengths are 3.12 Å. All Hf–Si bond lengths are 3.26 Å. W is bonded to three equivalent Hf, six equivalent W, and three equivalent Si atoms to form a mixture of corner, edge, and face-sharing WHf3Si3W6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) W–W bond lengths. All W–Si bond lengths are 3.12 Å. Si is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms.
DOI: 10.17188/1700444
title: Materials Data on RbGe by Materials Project

description: RbGe crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.70–3.84 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.70–3.82 Å. Ge is bonded in a distorted q6 geometry to seven Rb and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) Ge–Ge bond lengths.
DOI: 10.17188/1700445
title: Materials Data on Ho6Fe16O 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: 10.17188/1700446
title: Materials Data on Mn4Zn(CuO4)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: 10.17188/1700447
title: Materials Data on PrAgSb2 by Materials Project

description: PrAgSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.27 Å) and four longer (3.39 Å) Pr–Sb bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Ag1+ and four equivalent Sb2- atoms. All Ag–Ag bond lengths are 3.13 Å. All Ag–Sb bond lengths are 2.91 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1700448
title: Materials Data on CoMo3 by Materials Project

description: CoMo3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted body-centered cubic geometry to four equivalent Mo and four equivalent Co atoms. All Mo–Mo bond lengths are 2.66 Å. All Mo–Co bond lengths are 2.66 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to eight equivalent Mo and six equivalent Co atoms. All Mo–Co bond lengths are 3.08 Å. Co is bonded in a distorted body-centered cubic geometry to fourteen Mo atoms.
DOI: 10.17188/1700449
title: Materials Data on Ta2VRe by Materials Project

description: Ta2VRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Re atoms. All Ta–V bond lengths are 2.76 Å. All Ta–Re bond lengths are 2.76 Å. V is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms. Re is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1700450
title: Materials Data on Rb(GeAs)3 by Materials Project

description: Rb(GeAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Rb–As bond distances ranging from 3.46–3.93 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.50 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ge–As bond lengths. In the third Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.56 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Rb1+ and three Ge+2.67+ atoms to form distorted AsRb3Ge3 octahedra that share corners with two equivalent AsRb2Ge3 square pyramids, edges with four equivalent AsRb3Ge3 octahedra, and edges with three equivalent AsRb2Ge3 square pyramids. In the second As3- site, As3- is bonded to two equivalent Rb1+ and three Ge+2.67+ atoms to form distorted AsRb2Ge3 square pyramids that share corners with two equivalent AsRb3Ge3 octahedra, edges with three equivalent AsRb3Ge3 octahedra, and edges with two equivalent AsRb2Ge3 square pyramids. The corner-sharing octahedral tilt angles are 18°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Ge+2.67+ atoms.
DOI: 10.17188/1700451
title: Materials Data on U2SiO10 by Materials Project

description: U2SiO10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and edges with two equivalent UO7 pentagonal bipyramids. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1700452
title: Materials Data on Ni6SbTe2 by Materials Project

description: Ni6SbTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ni+1.17+ sites. In the first Ni+1.17+ site, Ni+1.17+ is bonded to two equivalent Sb3- and two equivalent Te2- atoms to form distorted NiSb2Te2 tetrahedra that share corners with two equivalent NiTe5 square pyramids, corners with ten NiSb2Te2 tetrahedra, and edges with five NiSb2Te2 tetrahedra. Both Ni–Sb bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.51 Å. In the second Ni+1.17+ site, Ni+1.17+ is bonded to two equivalent Sb3- and two equivalent Te2- atoms to form distorted NiSb2Te2 tetrahedra that share corners with four equivalent NiTe5 square pyramids, corners with ten NiSb2Te2 tetrahedra, edges with two equivalent NiTe5 square pyramids, and edges with five NiSb2Te2 tetrahedra. Both Ni–Sb bond lengths are 2.61 Å. Both Ni–Te bond lengths are 2.59 Å. In the third Ni+1.17+ site, Ni+1.17+ is bonded in a rectangular see-saw-like geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.69 Å. In the fourth Ni+1.17+ site, Ni+1.17+ is bonded to five Te2- atoms to form NiTe5 square pyramids that share corners with four equivalent NiTe5 square pyramids, corners with twelve NiSb2Te2 tetrahedra, edges with four equivalent NiTe5 square pyramids, and edges with four equivalent NiSb2Te2 tetrahedra. There are one shorter (2.51 Å) and four longer (2.70 Å) Ni–Te bond lengths. Sb3- is bonded to twelve Ni+1.17+ atoms to form a mixture of corner and face-sharing SbNi12 cuboctahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ni+1.17+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ni+1.17+ atoms.
DOI: 10.17188/1700453
title: Materials Data on TlH by Materials Project

description: HTl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent H1- atoms to form corner-sharing TlH4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.42 Å) Tl–H bond lengths. H1- is bonded to four equivalent Tl1+ atoms to form corner-sharing HTl4 tetrahedra.
DOI: 10.17188/1700454
title: Materials Data on Na2NiO2 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: 10.17188/1700457
title: Materials Data on FePH6NO5 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: 10.17188/1700458
title: Materials Data on ZnCu2PO9 by Materials Project

description: Cu2ZnPO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with three equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.24 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with three equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.12 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent PO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one O atom. In the fifth O site, O is bonded in a water-like geometry to two Cu atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cu and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.
DOI: 10.17188/1700459
title: Materials Data on LaNi4Pt by Materials Project

description: LaPtNi4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to four equivalent Pt and fourteen Ni atoms. All La–Pt bond lengths are 3.18 Å. There are a spread of La–Ni bond distances ranging from 2.89–3.28 Å. Pt is bonded to four equivalent La and eight Ni atoms to form PtLa4Ni8 cuboctahedra that share corners with eight equivalent PtLa4Ni8 cuboctahedra, corners with eight equivalent NiLa4Ni6Pt2 cuboctahedra, edges with two equivalent PtLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Ni6Pt2 cuboctahedra, faces with two equivalent PtLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Ni6Pt2 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.62 Å) Pt–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three equivalent La, two equivalent Pt, and six Ni atoms. There are four shorter (2.44 Å) and two longer (2.75 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Pt, and six Ni atoms to form distorted NiLa4Ni6Pt2 cuboctahedra that share corners with four equivalent PtLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Ni6Pt2 cuboctahedra, edges with four equivalent PtLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Ni6Pt2 cuboctahedra, faces with four equivalent PtLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Ni6Pt2 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.
DOI: 10.17188/1700460
title: Materials Data on Na9Mn15O32 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: 10.17188/1700461
title: Materials Data on CuAg(AsO4)2 by Materials Project

description: AgCu(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.83 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.90 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one As5+ atom.
DOI: 10.17188/1700462
title: Materials Data on Sm3BeCrS7 by Materials Project

description: BeSm3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Be–S bond lengths. Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.13 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.46 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Sm3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Sm3+ atoms.
DOI: 10.17188/1700463
title: Materials Data on Na4Er2(IrO4)3 by Materials Project

description: Na4Er2(IrO4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent IrO6 octahedra, edges with three equivalent IrO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.46 Å. Er3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.31 Å) and three longer (2.76 Å) Er–O bond lengths. Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa4Ir2 octahedra, corners with four equivalent ONa2Er2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Er2Ir trigonal bipyramids, and faces with two equivalent ONa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Er3+, and two equivalent Ir+4.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+, two equivalent Er3+, and one Ir+4.67+ atom to form distorted ONa2Er2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven equivalent ONa2Er2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five equivalent ONa2Er2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1700464
title: Materials Data on MnCdSe2 by Materials Project

description: MnCdSe2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.60 Å) Mn–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SeMn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SeMnCd3 tetrahedra.
DOI: 10.17188/1700465
title: Materials Data on Ba2YMn3O7 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: 10.17188/1700467
title: Materials Data on Li3MnV(PO4)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