cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719776
title: Materials Data on GdCu6 by Materials Project

description: GdCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Gd–Cu bond distances ranging from 2.86–3.37 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Gd and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–3.08 Å. In the second Cu site, Cu is bonded to three equivalent Gd and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuGd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Gd and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.79 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–3.05 Å. In the fifth Cu site, Cu is bonded to three equivalent Gd and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu9 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.60 Å) Cu–Cu bond lengths.
DOI: 10.17188/1719777
title: Materials Data on Mg(Hg11N3)2 by Materials Project

description: Mg(Hg11N3)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent N atoms. All Mg–N bond lengths are 2.25 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.79 Å. The Hg–N bond length is 2.22 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.94 Å. The Hg–N bond length is 2.23 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 3.11 Å. The Hg–N bond length is 2.48 Å. In the fourth Hg site, Hg is bonded to six Hg atoms to form HgHg6 octahedra that share a cornercorner with one NHg5 square pyramid. The Hg–Hg bond length is 2.90 Å. In the fifth Hg site, Hg is bonded to four equivalent Hg atoms to form distorted HgHg4 tetrahedra that share corners with four equivalent NHg5 square pyramids. There are two inequivalent N sites. In the first N site, N is bonded to five Hg atoms to form distorted NHg5 square pyramids that share a cornercorner with one HgHg6 octahedra and corners with four equivalent HgHg4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a distorted T-shaped geometry to one Mg and two equivalent Hg atoms.
DOI: 10.17188/1719778
title: Materials Data on Ca2HgBi by Materials Project

description: Ca2HgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Bi atoms. All Ca–Hg bond lengths are 3.38 Å. All Ca–Bi bond lengths are 3.38 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1719779
title: Materials Data on LaWClO4 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: 10.17188/1719780
title: Materials Data on AmCu5 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: 10.17188/1719781
title: Materials Data on SrAlHOF4 by Materials Project

description: (SrAlOF4)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrAlOF4 framework. In the SrAlOF4 framework, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.59 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.90 Å) and one longer (1.94 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.77–1.89 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Al3+ atom.
DOI: 10.17188/1719783
title: Materials Data on Li2Mo4O13 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: 10.17188/1719784
title: Materials Data on KPr(ClO)4 by Materials Project

description: KPr(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.13 Å) and two longer (3.19 Å) K–O bond lengths. There are two shorter (3.10 Å) and two longer (3.59 Å) K–Cl bond lengths. Pr is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Pr–O bond lengths are 2.42 Å. There are two shorter (2.72 Å) and two longer (2.98 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Pr, and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Pr and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Pr atom.
DOI: 10.17188/1719785
title: Materials Data on Y3Pb3N5 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: 10.17188/1719786
title: Materials Data on FeN2F5 by Materials Project

description: (Fe2NF8)2N2(NF)4 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of four ammonia molecules; eight monofluoroamine molecules; and two Fe2NF8 sheets oriented in the (0, 0, 1) direction. In each Fe2NF8 sheet, Fe3+ is bonded to five F1- atoms to form corner-sharing FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.80–2.10 Å. N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.77 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe3+ and one N1+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1719788
title: Materials Data on CsFeH24(SeO10)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: 10.17188/1719789
title: Materials Data on Ca8Ti2Mn6O21 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: 10.17188/1719790
title: Materials Data on Sr3Ag by Materials Project

description: Sr3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted square co-planar geometry to four equivalent Ag atoms. All Sr–Ag bond lengths are 3.88 Å. Ag is bonded to twelve equivalent Sr atoms to form a mixture of face and corner-sharing AgSr12 cuboctahedra.
DOI: 10.17188/1719791
title: Materials Data on Cs3TlBr6 by Materials Project

description: Cs3TlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.38 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.40 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.79 Å. Br1- is bonded in a linear geometry to five Cs1+ and one Tl3+ atom.
DOI: 10.17188/1719792
title: Materials Data on NbVSi by Materials Project

description: NbVSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.88–2.94 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with six SiNb6V4Si2 cuboctahedra, corners with six equivalent NbSi5 trigonal bipyramids, edges with four equivalent SiNb6V2Si4 cuboctahedra, and an edgeedge with one NbSi5 trigonal bipyramid. There are a spread of Nb–Si bond distances ranging from 2.83–2.91 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a hexagonal planar geometry to six Si4- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) V–Si bond lengths. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to four V2+ and two equivalent Si4- atoms. There are a spread of V–V bond distances ranging from 2.39–2.56 Å. Both V–Si bond lengths are 2.51 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to four equivalent V2+ and two equivalent Si4- atoms. Both V–Si bond lengths are 2.51 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Nb2+, four V2+, and two equivalent Si4- atoms to form distorted SiNb6V4Si2 cuboctahedra that share corners with four equivalent SiNb6V2Si4 cuboctahedra, corners with four equivalent NbSi5 trigonal bipyramids, edges with six equivalent SiNb6V4Si2 cuboctahedra, and faces with eight SiNb6V4Si2 cuboctahedra. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded to six Nb2+, two equivalent V2+, and four Si4- atoms to form distorted SiNb6V2Si4 cuboctahedra that share corners with eight SiNb6V4Si2 cuboctahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent SiNb6V2Si4 cuboctahedra, edges with four equivalent NbSi5 trigonal bipyramids, and faces with ten SiNb6V4Si2 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.56 Å) Si–Si bond lengths.
DOI: 10.17188/1719793
title: Materials Data on Cr3FeO6 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: 10.17188/1719794
title: Materials Data on LiCoB2O5 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: 10.17188/1719797
title: Materials Data on U8VS17 by Materials Project

description: U8VS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.62+ sites. In the first U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.88 Å. In the second U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.70–2.80 Å. In the third U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–2.99 Å. V5+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.33 Å) and four longer (2.42 Å) V–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U+3.62+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3V tetrahedra, edges with two equivalent SU3V tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 37°. In the second S2- site, S2- is bonded to six U+3.62+ atoms to form SU6 octahedra that share corners with four equivalent SU3V tetrahedra and corners with four equivalent SU4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.62+ atoms. In the fourth S2- site, S2- is bonded to three U+3.62+ and one V5+ atom to form distorted SU3V tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3V tetrahedra, corners with three equivalent SU4 trigonal pyramids, edges with two equivalent SU3V tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.62+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.62+ and one V5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.62+ atoms.
DOI: 10.17188/1719798
title: Materials Data on Na2(NiO2)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: 10.17188/1719799
title: Materials Data on Sr3NbCoO7 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: 10.17188/1719800
title: Materials Data on LiZnCu2 by Materials Project

description: LiCu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCu2Zn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Cu atoms. Both Li–Cu bond lengths are 2.55 Å. Cu is bonded in a linear geometry to one Li and one Zn atom. The Cu–Zn bond length is 2.37 Å. Zn is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1719802
title: Materials Data on Ag3Pd by Materials Project

description: PdAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Ag atoms to form PdAg12 cuboctahedra that share corners with six equivalent PdAg12 cuboctahedra, corners with twelve equivalent AgAg8Pd4 cuboctahedra, edges with eighteen equivalent AgAg8Pd4 cuboctahedra, faces with eight equivalent PdAg12 cuboctahedra, and faces with twelve equivalent AgAg8Pd4 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.90 Å) Pd–Ag bond lengths. Ag is bonded to four equivalent Pd and eight equivalent Ag atoms to form AgAg8Pd4 cuboctahedra that share corners with four equivalent PdAg12 cuboctahedra, corners with fourteen equivalent AgAg8Pd4 cuboctahedra, edges with six equivalent PdAg12 cuboctahedra, edges with twelve equivalent AgAg8Pd4 cuboctahedra, faces with four equivalent PdAg12 cuboctahedra, and faces with sixteen equivalent AgAg8Pd4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.87–2.92 Å.
DOI: 10.17188/1719804
title: Materials Data on Hf2TcPd by Materials Project

description: Hf2TcPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Pd atoms. All Hf–Tc bond lengths are 2.85 Å. All Hf–Pd bond lengths are 2.85 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1719805
title: Materials Data on LiB by Materials Project

description: LiB crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded to six equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing LiB6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.21 Å) and four longer (2.53 Å) Li–B bond lengths. B is bonded in a 8-coordinate geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.57 Å.
DOI: 10.17188/1719806
title: Materials Data on U(Fe5Re)2 by Materials Project

description: U(ReFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent Re and eighteen Fe atoms. Both U–Re bond lengths are 3.05 Å. There are a spread of U–Fe bond distances ranging from 2.92–3.22 Å. Re is bonded in a 10-coordinate geometry to one U, one Re, and twelve Fe atoms. The Re–Re bond length is 2.47 Å. There are a spread of Re–Fe bond distances ranging from 2.56–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, two equivalent Re, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeU2Fe8Re2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Re, and eight Fe atoms. There are four shorter (2.41 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent U, two equivalent Re, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeU2Fe8Re2 cuboctahedra. There are two shorter (2.30 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one U, four equivalent Re, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å.
DOI: 10.17188/1719807
title: Materials Data on Li8Mn7Nb(PO4)12 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: 10.17188/1719808
title: Materials Data on TbGaCo4 by Materials Project

description: TbCo4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (2.90 Å) and six longer (3.27 Å) Tb–Co bond lengths. All Tb–Ga bond lengths are 3.19 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.81 Å) and twelve longer (3.12 Å) Tb–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Tb, four equivalent Co, and two equivalent Ga atoms. All Co–Co bond lengths are 2.45 Å. Both Co–Ga bond lengths are 2.51 Å. In the second Co site, Co is bonded to four Tb, six Co, and two equivalent Ga atoms to form distorted CoTb4Ga2Co6 cuboctahedra that share corners with four equivalent GaTb4Co8 cuboctahedra, corners with twelve equivalent CoTb4Ga2Co6 cuboctahedra, edges with five equivalent CoTb4Ga2Co6 cuboctahedra, edges with five equivalent GaTb4Co8 cuboctahedra, faces with two equivalent GaTb4Co8 cuboctahedra, and faces with eight equivalent CoTb4Ga2Co6 cuboctahedra. Both Co–Co bond lengths are 2.39 Å. Both Co–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Tb and eight Co atoms to form GaTb4Co8 cuboctahedra that share corners with eight equivalent CoTb4Ga2Co6 cuboctahedra, corners with eight equivalent GaTb4Co8 cuboctahedra, edges with ten equivalent CoTb4Ga2Co6 cuboctahedra, faces with four equivalent CoTb4Ga2Co6 cuboctahedra, and faces with six equivalent GaTb4Co8 cuboctahedra.