cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722584
title: Materials Data on FeP3O11 by Materials Project

description: FeP3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Fe and one P atom.
DOI: 10.17188/1722586
title: Materials Data on VCrSi by Materials Project

description: VCrSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.72–2.75 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.71–2.82 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.33 Å. There are three shorter (2.36 Å) and one longer (2.41 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Cr–Cr bond lengths. There are one shorter (2.37 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Cr2+ atoms to form SiV6Cr6 cuboctahedra that share corners with fourteen SiV6Cr6 cuboctahedra, edges with six SiV6Cr6 cuboctahedra, and faces with four equivalent SiV6Cr2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with eight SiV6Cr6 cuboctahedra, edges with two equivalent SiV6Cr2Si4 cuboctahedra, and faces with ten SiV6Cr6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.30–2.49 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with six SiV6Cr6 cuboctahedra, edges with six SiV6Cr6 cuboctahedra, and faces with eight equivalent SiV6Cr2Si4 cuboctahedra.
DOI: 10.17188/1722587
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg2Sb sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sb atoms. There are one shorter (3.17 Å) and two longer (3.22 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sb atoms. There are two shorter (3.15 Å) and two longer (3.21 Å) Mg–Sb bond lengths. Sb is bonded in a 7-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1722588
title: Materials Data on TlBr4N by Materials Project

description: TlBr2NBr2 crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four dibromamine molecules and four dibromothallium molecules.
DOI: 10.17188/1722589
title: Materials Data on NiGe2Pd by Materials Project

description: PdNiGe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to two equivalent Ni and six Ge atoms. Both Pd–Ni bond lengths are 2.91 Å. There are a spread of Pd–Ge bond distances ranging from 2.48–2.77 Å. Ni is bonded in a 6-coordinate geometry to two equivalent Pd and six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.40–2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Pd and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Pd and four equivalent Ni atoms.
DOI: 10.17188/1722590
title: Materials Data on CdAg2GeS4 by Materials Project

description: Ag2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.64 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.60 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.59 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight AgS4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.26 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the third S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra.
DOI: 10.17188/1722591
title: Materials Data on U2CS by Materials Project

description: U2CS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing UC3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.50 Å. All U–S bond lengths are 2.76 Å. C4- is bonded to six equivalent U3+ atoms to form CU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent CU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 8°. S2- is bonded to six equivalent U3+ atoms to form SU6 octahedra that share corners with six equivalent CU6 octahedra, edges with six equivalent CU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1722592
title: Materials Data on In3Ag3(HgTe4)2 by Materials Project

description: Ag3In3(HgTe4)2 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with four HgTe4 tetrahedra, and corners with six InTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.82 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Hg–Te bond lengths are 2.87 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with four HgTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, two Hg2+, and one In3+ atom to form corner-sharing TeInAgHg2 tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.
DOI: 10.17188/1722594
title: Materials Data on Mn6OF11 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: 10.17188/1722596
title: Materials Data on Mo(NO2)2 by Materials Project

description: MoO4N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules and two MoNO4 ribbons oriented in the (1, 0, 0) direction. In each MoNO4 ribbon, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.14 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.31 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom.
DOI: 10.17188/1722597
title: Materials Data on Li4Fe3Co(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: 10.17188/1722598
title: Materials Data on HgS4 by Materials Project

description: HgS4 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four mercury molecules and four tetrasulfane molecules.
DOI: 10.17188/1722600
title: Materials Data on LiMn(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: 10.17188/1722601
title: Materials Data on SrSiNi by Materials Project

description: Sr(Ni0.5Si0.5)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Sr–Si bond lengths are 3.31 Å. Ni2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.30 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sr2+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1722602
title: Materials Data on SrLa3 by Materials Project

description: SrLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve La atoms to form SrLa12 cuboctahedra that share corners with six equivalent SrLa12 cuboctahedra, corners with twelve LaSr4La8 cuboctahedra, edges with eighteen LaSr4La8 cuboctahedra, faces with eight equivalent SrLa12 cuboctahedra, and faces with twelve LaSr4La8 cuboctahedra. There are six shorter (3.88 Å) and six longer (3.91 Å) Sr–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.76–4.06 Å. In the second La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. Both La–La bond lengths are 3.78 Å. In the third La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.76–4.06 Å.
DOI: 10.17188/1722603
title: Materials Data on Si6Sb3N11 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: 10.17188/1722604
title: Materials Data on VFeAs2 by Materials Project

description: VFeAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V3+ is bonded to six As3- atoms to form distorted VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of V–As bond distances ranging from 2.47–2.62 Å. Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–As bond distances ranging from 2.34–2.55 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent V3+ and two equivalent Fe3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1722605
title: Materials Data on Bi2W2O9 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: 10.17188/1722607
title: Materials Data on LiCoSnO4 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: 10.17188/1722608
title: Materials Data on Cr(CdN)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: 10.17188/1722609
title: Materials Data on ErGaO3 by Materials Project

description: ErGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.69 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OEr2Ga2 trigonal pyramids.
DOI: 10.17188/1722610
title: Materials Data on YbCrO3 by Materials Project

description: YbCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Yb–O bond lengths are 2.67 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1722611
title: Materials Data on LiMoAsO6 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: 10.17188/1722612
title: Materials Data on NbRh2 by Materials Project

description: NbRh2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to nine Rh atoms. There are a spread of Nb–Rh bond distances ranging from 2.70–2.82 Å. In the second Nb site, Nb is bonded in a 9-coordinate geometry to nine Rh atoms. There are a spread of Nb–Rh bond distances ranging from 2.68–2.86 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six Nb atoms to form a mixture of distorted edge, corner, and face-sharing RhNb6 cuboctahedra. In the second Rh site, Rh is bonded to four Nb atoms to form a mixture of distorted edge and corner-sharing RhNb4 cuboctahedra. In the third Rh site, Rh is bonded to six Nb atoms to form distorted RhNb6 cuboctahedra that share corners with ten RhNb4 cuboctahedra, edges with nine RhNb6 cuboctahedra, and faces with four RhNb6 cuboctahedra. In the fourth Rh site, Rh is bonded in a distorted water-like geometry to two Nb atoms.
DOI: 10.17188/1722613
title: Materials Data on Ca(BH2)2 by Materials Project

description: Ca(BH2)2 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of four Ca(BH2)2 ribbons oriented in the (0, 1, 1) direction. Ca2+ is bonded in a square co-planar geometry to four H1+ atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Ca–H bond lengths. B3- is bonded in a distorted water-like geometry to two H1+ atoms. Both B–H bond lengths are 1.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1722614
title: Materials Data on SrAcAu2 by Materials Project

description: SrAcAu2 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 eight equivalent Au atoms. All Sr–Au bond lengths are 3.36 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ac–Au bond lengths are 3.36 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ac atoms.
DOI: 10.17188/1722615
title: Materials Data on NiH36C12S6(I2O3)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: 10.17188/1722616
title: Materials Data on Zr5SiPb3 by Materials Project

description: Zr5Pb3Si crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.14 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 3.09–3.30 Å. Both Zr–Si bond lengths are 2.72 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.