cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.a423pq
title: Occurrence Download

description: A dataset containing 402368 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Populus L."
 ]
}

 The dataset includes 402368 records from 912 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007397-180412121330197/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17188/1654832
title: Materials Data on CsSbTeO6 by Materials Project

description: CsSbTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cs–O bond distances ranging from 3.11–3.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are two shorter (1.98 Å) and four longer (2.02 Å) Sb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.94 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one Te6+ atom.
DOI: 10.17188/1654833
title: Materials Data on Li2MnO2F 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: 10.17188/1654834
title: Materials Data on Li8Mn3Fe5(BO3)8 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: 10.17188/1654835
title: Materials Data on Er3P by Materials Project

description: Er3P is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent P atoms to form distorted ErEr8P4 cuboctahedra that share corners with twelve equivalent ErEr8P4 cuboctahedra, edges with eight equivalent ErEr8P4 cuboctahedra, edges with eight equivalent PEr12 cuboctahedra, faces with four equivalent PEr12 cuboctahedra, and faces with ten equivalent ErEr8P4 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.34 Å) Er–Er bond lengths. All Er–P bond lengths are 3.34 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent P atoms. All Er–P bond lengths are 3.09 Å. P is bonded to twelve Er atoms to form PEr12 cuboctahedra that share corners with four equivalent PEr12 cuboctahedra, edges with eight equivalent PEr12 cuboctahedra, edges with sixteen equivalent ErEr8P4 cuboctahedra, faces with four equivalent PEr12 cuboctahedra, and faces with eight equivalent ErEr8P4 cuboctahedra.
DOI: 10.17188/1654836
title: Materials Data on Cu3P2H2O9 by Materials Project

description: Cu3P2H2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom.
DOI: 10.17188/1654837
title: Materials Data on Y(Fe5Si)2 by Materials Project

description: YFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.18 Å. All Y–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with four equivalent SiY2Fe10 cuboctahedra, corners with ten equivalent FeY2Fe8Si2 cuboctahedra, edges with two equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, faces with four equivalent SiY2Fe10 cuboctahedra, and faces with six equivalent FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Y and ten Fe atoms to form distorted SiY2Fe10 cuboctahedra that share corners with six equivalent SiY2Fe10 cuboctahedra, corners with eight equivalent FeY2Fe8Si2 cuboctahedra, edges with three equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, a faceface with one SiY2Fe10 cuboctahedra, and faces with eight equivalent FeY2Fe8Si2 cuboctahedra.
DOI: 10.17188/1654838
title: Materials Data on SrCoO by Materials Project

description: SrCoO crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four strontium molecules and two CoO ribbons oriented in the (0, 0, 1) direction. In each CoO ribbon, Co is bonded in a linear geometry to two equivalent O atoms. Both Co–O bond lengths are 1.75 Å. O is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1654839
title: Materials Data on Nb8Fe2Sb4Pd by Materials Project

description: Nb8Fe2PdSb4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Fe and four equivalent Sb atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Nb–Fe bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.90–3.11 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.48 Å. Pd is bonded in a distorted tetrahedral geometry to four equivalent Sb atoms. All Pd–Sb bond lengths are 2.64 Å. Sb is bonded in a 9-coordinate geometry to eight equivalent Nb and one Pd atom.
DOI: 10.17188/1654840
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.15 Å. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Ga atoms to form MgMg6Ga6 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, edges with eighteen MgMg8Ga4 cuboctahedra, and faces with twelve equivalent MgMg8Ga4 cuboctahedra. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1654841
title: Materials Data on AlNi by Materials Project

description: NiAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni is bonded in a 12-coordinate geometry to six equivalent Al atoms. There are four shorter (2.48 Å) and two longer (2.53 Å) Ni–Al bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ni atoms.
DOI: 10.17188/1654842
title: Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

description: Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent CoAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.57 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1654843
title: Materials Data on Li9Mn4(BO3)8 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: 10.17188/1654844
title: Materials Data on Pr2HfS5 by Materials Project

description: Pr2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.07 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.55–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pr3+ and two equivalent Hf4+ atoms to form distorted SPr2Hf2 trigonal pyramids that share corners with four equivalent SPr4Hf square pyramids, corners with four SPr4Hf trigonal bipyramids, corners with six equivalent SPr2Hf2 trigonal pyramids, an edgeedge with one SPr4Hf square pyramid, edges with four SPr4Hf trigonal bipyramids, and an edgeedge with one SPr2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Pr3+ and one Hf4+ atom to form distorted SPr4Hf trigonal bipyramids that share corners with five equivalent SPr4Hf square pyramids, corners with five SPr4Hf trigonal bipyramids, corners with four equivalent SPr2Hf2 trigonal pyramids, edges with two equivalent SPr4Hf square pyramids, edges with four equivalent SPr4Hf trigonal bipyramids, and edges with four equivalent SPr2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Pr3+ and one Hf4+ atom to form distorted SPr4Hf square pyramids that share corners with nine SPr4Hf trigonal bipyramids, corners with eight equivalent SPr2Hf2 trigonal pyramids, edges with two equivalent SPr4Hf square pyramids, edges with three SPr4Hf trigonal bipyramids, edges with two equivalent SPr2Hf2 trigonal pyramids, and a faceface with one SPr4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ and one Hf4+ atom to form distorted SPr4Hf trigonal bipyramids that share corners with four equivalent SPr4Hf square pyramids, corners with five SPr4Hf trigonal bipyramids, corners with four equivalent SPr2Hf2 trigonal pyramids, an edgeedge with one SPr4Hf square pyramid, edges with four equivalent SPr4Hf trigonal bipyramids, edges with four equivalent SPr2Hf2 trigonal pyramids, and a faceface with one SPr4Hf square pyramid.
DOI: 10.17188/1654845
title: Materials Data on H12PdC2(N3Cl2)2 by Materials Project

description: PdCl4(CN3H6)2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four ac1l8io8 molecules and eight guanidinium molecules.
DOI: 10.17188/1654846
title: Materials Data on SrLaCuSbO6 by Materials Project

description: SrLaCuSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.10 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, one Cu2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Cu2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Cu2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, one Cu2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one La3+, one Cu2+, and one Sb5+ atom.
DOI: 10.17188/1654847
title: Materials Data on Ca3V2O8 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: 10.17188/1654848
title: Materials Data on LiNiP2O7 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: 10.17188/1654849
title: Materials Data on Cs2TlCuBr6 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: 10.17188/1654850
title: Materials Data on K2Cu(Cl2O)2 by Materials Project

description: K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All K–Cl bond lengths are 3.01 Å. Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.78 Å. O is bonded in a distorted single-bond geometry to one Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.14 Å. Cl is bonded in a 3-coordinate geometry to two equivalent K and one O atom.
DOI: 10.17188/1654851
title: Materials Data on TmMn6InSn5 by Materials Project

description: TmMn6Sn5In crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to eight Sn atoms to form edge-sharing TmSn8 hexagonal bipyramids. There are two shorter (3.01 Å) and six longer (3.12 Å) Tm–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to one In and five Sn atoms. The Mn–In bond length is 2.78 Å. There are a spread of Mn–Sn bond distances ranging from 2.71–2.82 Å. In is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Sn atoms. All In–Sn bond lengths are 3.12 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Tm and six equivalent Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent In atoms.
DOI: 10.17188/1654852
title: Materials Data on Sc5Ga3 by Materials Project

description: Sc5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–2.97 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–3.39 Å. In the third Sc site, Sc is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–3.52 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–2.95 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Sc and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1654856
title: Materials Data on Tb3Co4Sn13 by Materials Project

description: Tb3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Tb–Co bond lengths are 3.38 Å. There are four shorter (3.32 Å) and eight longer (3.39 Å) Tb–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Co–Sn bond lengths are 2.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Tb, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.27 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1654857
title: Materials Data on Nd3AlCoS7 by Materials Project

description: Nd3CoAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.04 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Co–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Co2+ atoms to form distorted SNd3Co2 square pyramids that share corners with two equivalent SNd3Co2 square pyramids, corners with three equivalent SNd3Al tetrahedra, edges with four equivalent SNd3Co2 square pyramids, and faces with two equivalent SNd3Co2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Nd3+ and one Al3+ atom to form distorted corner-sharing SNd3Al tetrahedra.