cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747799
title: Materials Data on Cd4MoW3O16 by Materials Project

description: W3MoCd4O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Cd–O bond distances ranging from 2.24–2.49 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom.
DOI: 10.17188/1747800
title: Materials Data on ScTeRh by Materials Project

description: ScRhTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded to four equivalent Rh and six equivalent Te atoms to form a mixture of distorted face and corner-sharing ScTe6Rh4 tetrahedra. All Sc–Rh bond lengths are 2.74 Å. All Sc–Te bond lengths are 3.16 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Te atoms. All Rh–Te bond lengths are 2.74 Å. Te is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Rh atoms.
DOI: 10.17188/1747801
title: Materials Data on AgSb(SeF3)2 by Materials Project

description: AgSbF6(Se)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four selen molecules and one AgSbF6 framework. In the AgSbF6 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one F1- atom. The Ag–F bond length is 3.23 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.45–2.70 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Ag1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom.
DOI: 10.17188/1747802
title: Materials Data on SrCrGe2 by Materials Project

description: SrCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ge atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Sr–Cr bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.01–3.35 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to three equivalent Cr and eight Ge atoms. There are a spread of Sr–Cr bond distances ranging from 3.49–3.60 Å. There are a spread of Sr–Ge bond distances ranging from 3.24–3.43 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Cr and six Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.65–2.72 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Sr, one Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–3.15 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sr and four Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Sr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr and two equivalent Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Sr and four Cr atoms.
DOI: 10.17188/1747803
title: Materials Data on LiFe2(BO3)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: 10.17188/1747804
title: Materials Data on Ca9Mn(PO4)7 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: 10.17188/1747805
title: Materials Data on Na2HgSb by Materials Project

description: Na2HgSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2HgSb ribbons oriented in the (0, 1, 0) direction. Na1+ is bonded in a linear geometry to one Hg1+ and one Sb3- atom. The Na–Hg bond length is 3.16 Å. The Na–Sb bond length is 2.94 Å. Hg1+ is bonded in a linear geometry to two equivalent Na1+ atoms. Sb3- is bonded in a linear geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1747806
title: Materials Data on Mn5CoO12 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: 10.17188/1747807
title: Materials Data on VCr2O6 by Materials Project

description: VCr2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is four shorter (1.89 Å) and two longer (1.93 Å) V–O bond length. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms.
DOI: 10.17188/1747808
title: Materials Data on LuGePd by Materials Project

description: LuPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.11 Å) Lu–Pd bond lengths. There are four shorter (3.04 Å) and two longer (3.21 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Lu–Pd bond distances ranging from 2.92–3.19 Å. There are a spread of Lu–Ge bond distances ranging from 3.01–3.29 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.23 Å) Lu–Pd bond lengths. There are two shorter (2.96 Å) and four longer (2.99 Å) Lu–Ge bond lengths. In the fourth Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Lu–Pd bond distances ranging from 3.03–3.10 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.89 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Lu, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.54 Å) and one longer (2.56 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three Pd, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Lu and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu and four Pd atoms.
DOI: 10.17188/1747809
title: Materials Data on K2RbPrI6 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: 10.17188/1747810
title: Materials Data on CsSr3 by Materials Project

description: CsSr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Sr atoms to form CsSr12 cuboctahedra that share corners with twelve equivalent CsSr12 cuboctahedra, edges with twenty-four equivalent SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve equivalent SrCs4Sr8 cuboctahedra. All Cs–Sr bond lengths are 4.48 Å. Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen equivalent SrCs4Sr8 cuboctahedra. All Sr–Sr bond lengths are 4.48 Å.
DOI: 10.17188/1747812
title: Materials Data on Eu7Cu44As23 by Materials Project

description: Eu7Cu44As23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Eu+2.43+ sites. In the first Eu+2.43+ site, Eu+2.43+ is bonded in a 8-coordinate geometry to eight As+2.65- atoms. There are four shorter (3.19 Å) and four longer (3.46 Å) Eu–As bond lengths. In the second Eu+2.43+ site, Eu+2.43+ is bonded in a body-centered cubic geometry to eight equivalent As+2.65- atoms. All Eu–As bond lengths are 3.15 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As+2.65- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.55 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded to four As+2.65- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.51 Å) Cu–As bond lengths. In the third Cu1+ site, Cu1+ is bonded to four As+2.65- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.52–2.69 Å. There are four inequivalent As+2.65- sites. In the first As+2.65- site, As+2.65- is bonded in a cuboctahedral geometry to twelve equivalent Cu1+ atoms. In the second As+2.65- site, As+2.65- is bonded in a body-centered cubic geometry to eight equivalent Cu1+ atoms. In the third As+2.65- site, As+2.65- is bonded in a 10-coordinate geometry to two equivalent Eu+2.43+ and eight Cu1+ atoms. In the fourth As+2.65- site, As+2.65- is bonded in a 10-coordinate geometry to four Eu+2.43+ and six Cu1+ atoms.
DOI: 10.17188/1747813
title: Materials Data on CaSnP6(HO)12 by Materials Project

description: CaSnP6(HO)12 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three CaSnP6(HO)12 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Ca–O bond lengths are 2.38 Å. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Sn–O bond lengths are 2.07 Å. P+2.33+ is bonded to two H+0.50+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P+2.33+ atom.
DOI: 10.17188/1747814
title: Materials Data on Li2FeSiO4 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: 10.17188/1747815
title: Materials Data on SmInCu by Materials Project

description: SmCuIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are a spread of Sm–Cu bond distances ranging from 3.04–3.19 Å. There are two shorter (3.24 Å) and four longer (3.41 Å) Sm–In bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are four shorter (3.04 Å) and one longer (3.18 Å) Sm–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.42 Å) Sm–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Sm and three In atoms. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Sm and six In atoms. All Cu–In bond lengths are 2.76 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sm and four Cu atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four Cu atoms.
DOI: 10.17188/1747816
title: Materials Data on K2YAuBr6 by Materials Project

description: K2YAuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 3.99 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.79 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.85 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Y3+, and one Au1+ atom.
DOI: 10.17188/1747817
title: Materials Data on NaLiBeF4 by Materials Project

description: NaLiBeF4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent LiF6 octahedra, corners with four equivalent BeF4 tetrahedra, edges with two equivalent LiF6 octahedra, and an edgeedge with one BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Na–F bond distances ranging from 2.26–2.46 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent NaF6 octahedra, an edgeedge with one NaF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded to one Na1+, two equivalent Li1+, and one Be2+ atom to form distorted corner-sharing FNaLi2Be trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Li1+, and one Be2+ atom.
DOI: 10.17188/1747818
title: Materials Data on Ir(NCl3)2 by Materials Project

description: IrCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four IrCl6 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ir–Cl bond lengths are 2.30 Å. Cl1- is bonded in a single-bond geometry to one Ir4+ atom.