cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719726
title: Materials Data on HfTaMn2 by Materials Project

description: HfTaMn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTaMn2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Mn atoms. Both Hf–Mn bond lengths are 2.44 Å. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.33 Å. Mn is bonded in a linear geometry to one Hf and one Ta atom.
DOI: 10.17188/1719727
title: Materials Data on PrCdIn by Materials Project

description: PrCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.31 Å) and three longer (3.54 Å) Pr–Cd bond lengths. There are three shorter (3.31 Å) and three longer (3.77 Å) Pr–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.90 Å. The Cd–In bond length is 3.30 Å. In is bonded in a 10-coordinate geometry to six equivalent Pr, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.98 Å.
DOI: 10.17188/1719728
title: Materials Data on Zr6MnCl14 by Materials Project

description: Zr6Cl14Mn crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Mn2+ and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–Mn bond length is 2.49 Å. There are three shorter (2.56 Å) and two longer (2.66 Å) Zr–Cl bond lengths. In the second Zr2+ site, Zr2+ is bonded to one Mn2+ and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–Mn bond length is 2.36 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–3.16 Å. Mn2+ is bonded in an octahedral geometry to six Zr2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Zr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms.
DOI: 10.17188/1719729
title: Materials Data on DyBiO3 by Materials Project

description: DyBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one dysprosium molecule and one BiO3 framework. In the BiO3 framework, Bi3+ is bonded to six equivalent O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.21 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1719730
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1719731
title: Materials Data on HfNF5 by Materials Project

description: HfF4NF crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four monofluoroamine molecules and one HfF4 sheet oriented in the (1, 0, 0) direction. In the HfF4 sheet, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.92–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1719732
title: Materials Data on AmRh2 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: 10.17188/1719733
title: Materials Data on Tm(SiPt)2 by Materials Project

description: Tm(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Tm–Pt bond lengths are 3.23 Å. All Tm–Si bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Tm and four equivalent Si atoms. All Pt–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Tm and four equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing SiTm4Pt4 tetrahedra.
DOI: 10.17188/1719734
title: Materials Data on Zr4Br4O by Materials Project

description: (ZrBr)2Zr2OBr2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zr2OBr2 sheets oriented in the (0, 0, 1) direction and six ZrBr sheets oriented in the (0, 0, 1) direction. In each Zr2OBr2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one O and three equivalent Br atoms. The Zr–O bond length is 2.15 Å. All Zr–Br bond lengths are 2.82 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to three equivalent O and three equivalent Br atoms. All Zr–O bond lengths are 2.11 Å. All Zr–Br bond lengths are 2.87 Å. O is bonded to four Zr atoms to form corner-sharing OZr4 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In each ZrBr sheet, Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Zr–Br bond lengths are 2.80 Å. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.
DOI: 10.17188/1719735
title: Materials Data on Dy3InS6 by Materials Project

description: Dy3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.80–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.07 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.74–2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent In3+ atoms to form distorted SDy3In2 trigonal bipyramids that share corners with four equivalent SDy3In2 trigonal bipyramids, corners with three equivalent SDy3In trigonal pyramids, edges with four equivalent SDy4In square pyramids, and an edgeedge with one SDy3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Dy3+ and one In3+ atom to form distorted SDy4In square pyramids that share a cornercorner with one SDy4In square pyramid, corners with two equivalent SDy3In trigonal pyramids, edges with two equivalent SDy4In square pyramids, and edges with four equivalent SDy3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one In3+ atom to form distorted SDy3In trigonal pyramids that share corners with two equivalent SDy4In square pyramids, corners with three equivalent SDy3In2 trigonal bipyramids, and corners with three equivalent SDy3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.
DOI: 10.17188/1719736
title: Materials Data on V2OF5 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: 10.17188/1719737
title: Materials Data on Ca4NbGaO8 by Materials Project

description: Ca4NbGaO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent CaO6 octahedra, and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–73°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Nb5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Ca2+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Ca2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Ca2+ and one Nb5+ atom.
DOI: 10.17188/1719738
title: Materials Data on SiMoP3O11 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: 10.17188/1719739
title: Materials Data on V2OF5 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: 10.17188/1719740
title: Materials Data on Ba2PIO4 by Materials Project

description: Ba2PO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent I1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. There are one shorter (3.76 Å) and one longer (4.00 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. There are a spread of Ba–I bond distances ranging from 3.68–3.70 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one I1- atom. The O–I bond length is 3.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one I1- atom. The O–I bond length is 3.87 Å. I1- is bonded in a 7-coordinate geometry to five Ba2+ and two O2- atoms.
DOI: 10.17188/1719741
title: Materials Data on Li4Ti3Cr3(TeO8)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: 10.17188/1719744
title: Materials Data on Er6Mn4Al43 by Materials Project

description: Er6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mn, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mn bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.53–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Mn, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.73 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra.
DOI: 10.17188/1719745
title: Materials Data on V7S8 by Materials Project

description: V7S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.42 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.39 Å. In the fourth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.
DOI: 10.17188/1719746
title: Materials Data on Sr2CaEu by Materials Project

description: Sr2CaEu 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 four equivalent Ca and four equivalent Eu atoms. All Sr–Ca bond lengths are 3.97 Å. All Sr–Eu bond lengths are 3.97 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1719747
title: Materials Data on BiTeN 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: 10.17188/1719749
title: Materials Data on LaCe(GePt)4 by Materials Project

description: CeLa(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.25–3.40 Å. La is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.33–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.30–3.39 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.54 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.60 Å. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pt atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms.
DOI: 10.17188/1719752
title: Materials Data on CSN2 by Materials Project

description: CN2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminothiocyanate molecules. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.87 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom.
DOI: 10.17188/1719753
title: Materials Data on Li2Mn3FeO8 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: 10.17188/1719755
title: Materials Data on Rb3Pd by Materials Project

description: Rb4PdRb8Pd3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Rb4Pd clusters and two Rb8Pd3 sheets oriented in the (0, 0, 1) direction. In each Rb4Pd cluster, Rb is bonded in a single-bond geometry to one Pd atom. The Rb–Pd bond length is 3.16 Å. Pd is bonded in a square co-planar geometry to four equivalent Rb atoms. In each Rb8Pd3 sheet, Rb is bonded in a water-like geometry to two Pd atoms. There are one shorter (3.56 Å) and one longer (3.72 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Rb atoms.
DOI: 10.17188/1719756
title: Materials Data on TiFeO3 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