cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307815
title: Materials Data on Al2HgTe4 by Materials Project

description: HgAl2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. All Hg–Te bond lengths are 2.89 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Al3+ atoms.
DOI: 10.17188/1307816
title: Materials Data on KCuO by Materials Project

description: KCuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing OK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1307817
title: Materials Data on BeSiN2 by Materials Project

description: BeSiN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.77–1.79 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra.
DOI: 10.17188/1307818
title: Materials Data on NaScO2 by Materials Project

description: NaScO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ScO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.45 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Sc–O bond lengths are 2.15 Å. O2- is bonded to three equivalent Na1+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing ONa3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307819
title: Materials Data on ZrSiO by Materials Project

description: ZrSiO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to four equivalent Si and five equivalent O atoms. All Zr–Si bond lengths are 2.81 Å. There are one shorter (2.23 Å) and four longer (2.42 Å) Zr–O bond lengths. Si is bonded to four equivalent Zr and four equivalent Si atoms to form distorted SiZr4Si4 hexagonal bipyramids that share corners with four equivalent SiZr4Si4 hexagonal bipyramids, corners with twelve equivalent OZr5 trigonal bipyramids, edges with four equivalent SiZr4Si4 hexagonal bipyramids, edges with four equivalent OZr5 trigonal bipyramids, and faces with four equivalent SiZr4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.35 Å. O is bonded to five equivalent Zr atoms to form distorted OZr5 trigonal bipyramids that share corners with twelve equivalent SiZr4Si4 hexagonal bipyramids, corners with four equivalent OZr5 trigonal bipyramids, edges with four equivalent SiZr4Si4 hexagonal bipyramids, and edges with eight equivalent OZr5 trigonal bipyramids.
DOI: 10.17188/1307820
title: Materials Data on HfSiS by Materials Project

description: HfSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Si and five equivalent S atoms. All Hf–Si bond lengths are 2.79 Å. There are four shorter (2.65 Å) and one longer (2.84 Å) Hf–S bond lengths. Si is bonded to four equivalent Hf and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing SiHf4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.50 Å. S is bonded in a 5-coordinate geometry to five equivalent Hf atoms.
DOI: 10.17188/1307821
title: Materials Data on HfGeSe by Materials Project

description: HfGeSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Se atoms. All Hf–Ge bond lengths are 2.85 Å. There are four shorter (2.81 Å) and one longer (2.96 Å) Hf–Se bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.63 Å. Se is bonded in a 5-coordinate geometry to five equivalent Hf atoms.
DOI: 10.17188/1307822
title: Materials Data on HfGeS by Materials Project

description: HfGeS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent S atoms. All Hf–Ge bond lengths are 2.85 Å. There are four shorter (2.71 Å) and one longer (2.75 Å) Hf–S bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. S is bonded to five equivalent Hf atoms to form a mixture of distorted edge and corner-sharing SHf5 trigonal bipyramids.
DOI: 10.17188/1307823
title: Materials Data on V3Cr2Ni(PO4)6 (SG:146) 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: 10.17188/1307824
title: Materials Data on MgPdF6 by Materials Project

description: MgPdF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Mg–F bond lengths are 2.02 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Pd–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Pd4+ atom.
DOI: 10.17188/1307825
title: Materials Data on CaPdF6 by Materials Project

description: CaPdF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–F bond lengths are 2.30 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Pd–F bond lengths are 1.95 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Pd4+ atom.
DOI: 10.17188/1307826
title: Materials Data on Co(MoS2)2 by Materials Project

description: CoMo2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.31 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Mo3+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo3+ and one Co2+ atom.
DOI: 10.17188/1307827
title: Materials Data on Li2Sn5 by Materials Project

description: Li2Sn5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.01–3.22 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Li atoms.
DOI: 10.17188/1307828
title: Materials Data on HoSb2 by Materials Project

description: HoSb2 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of one HoSb2 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb+1.50- atoms. All Ho–Sb bond lengths are 3.05 Å. Sb+1.50- is bonded in a 2-coordinate geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1307829
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of four TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1307830
title: Materials Data on Nb4N5 by Materials Project

description: Nb4N5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Nb+3.75+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Nb–N bond distances ranging from 2.10–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Nb+3.75+ atoms. In the second N3- site, N3- is bonded to five equivalent Nb+3.75+ atoms to form a mixture of edge and corner-sharing NNb5 square pyramids.
DOI: 10.17188/1307831
title: Materials Data on K2PtS2 by Materials Project

description: K2PtS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are two shorter (3.30 Å) and four longer (3.31 Å) K–S bond lengths. Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.39 Å. S2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1307832
title: Materials Data on Rb2PtS2 by Materials Project

description: Rb2PtS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.44 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to six equivalent Rb1+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1307833
title: Materials Data on Li2MnVP2(O4F)2 (SG: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: 10.17188/1307834
title: Materials Data on Mn3Cu2Sn(PO4)6 by Materials Project

description: Mn3Cu2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.02 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Mn–O bond length. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.26 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.25 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.07 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. 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 a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom.
DOI: 10.21227/5fkv-mt41
title: Dataset for RF waveform Modulation Classification and Signal Type Classification for Multi-task and Single-task Learning (Radar and Communication Systems)

description: RadarCommDataset is a wireless signal dataset released for public use under the Creative Commons Attribution - NonCommercial - ShareAlike 4.0 (CC BY-NC-SA 4.0) License[Additional info can be found at the end] by MR Lab at ANDRO. The lack of existing multitask labeled datasets for machine learning for wireless communication is the prime motivation urging this release. RadarCommDataset is the first of its kind multitask labeled dataset released to help the research community to advance machine learning for wireless communication. The dataset contains radar and communication waveforms. This repository supplements helper scripts to visualize as well as extract the dataset. Please contact for any other license. Additional License Info:You must include the following in (a) any copy or distribution of this dataset or portion of this dataset, (b) any Derivation (defined below) of this dataset or portion of this dataset, or (c) any new data set or work that extracts from or modifies this dataset or portion of this dataset in any way:Ownership and License. This dataset is owned by ANDRO Computational Solutions, LLC (https://www.androcs.com/) and is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) located at https://creativecommons.org/licenses/by-nc-sa/4.0/ (the “Creative Commons License”)Attribution. You must prominently display ANDRO Computational Solutions, LLC and the ANDRO logo: Derivations. “Derivations” means that you create a new work or new dataset that aggregates this data set or any portion of this dataset, uses this dataset or any portion of this for any calculations, and/or is derived from or is based on this dataset or any portion of this dataset.
DOI: 10.17188/1307835
title: Materials Data on Ca5Si3 by Materials Project

description: Ca5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing CaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.05–3.24 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ca and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.
DOI: 10.17188/1307836
title: Materials Data on Zr3(Cu2Si)2 by Materials Project

description: Zr3Cu4Si2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Zr–Cu bond distances ranging from 2.63–3.04 Å. All Zr–Si bond lengths are 2.77 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Zr and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the second Cu site, Cu is bonded to six equivalent Zr, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuZr6Cu4Si2 cuboctahedra. Both Cu–Cu bond lengths are 2.73 Å. Both Cu–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Cu atoms.
DOI: 10.17188/1307837
title: Materials Data on SrP by Materials Project

description: SrP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (3.12 Å) and four longer (3.20 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (3.05 Å) and two longer (3.12 Å) Sr–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to six Sr2+ and one P2- atom to form a mixture of distorted face, edge, and corner-sharing PSr6P pentagonal bipyramids. The P–P bond length is 2.26 Å. In the second P2- site, P2- is bonded to six Sr2+ and one P2- atom to form a mixture of distorted face, edge, and corner-sharing PSr6P pentagonal bipyramids. The P–P bond length is 2.32 Å.
DOI: 10.5281/zenodo.4481984
title: Ag0.98Pd0.02

description: Ag0.98Pd0.02
DOI: 10.17188/1307838
title: Materials Data on USiS by Materials Project

description: USiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to five equivalent Si4- and four equivalent S2- atoms. There are one shorter (2.77 Å) and four longer (2.99 Å) U–Si bond lengths. All U–S bond lengths are 2.70 Å. Si4- is bonded to five equivalent U6+ atoms to form distorted SiU5 trigonal bipyramids that share corners with twelve equivalent SU4 tetrahedra, corners with four equivalent SiU5 trigonal bipyramids, edges with four equivalent SU4 tetrahedra, and edges with eight equivalent SiU5 trigonal bipyramids. S2- is bonded to four equivalent U6+ atoms to form distorted SU4 tetrahedra that share corners with four equivalent SU4 tetrahedra, corners with twelve equivalent SiU5 trigonal bipyramids, edges with four equivalent SU4 tetrahedra, and edges with four equivalent SiU5 trigonal bipyramids.
DOI: 10.5281/zenodo.4481983
title: Ag0.98Pd0.02

description: Ag0.98Pd0.02
DOI: 10.17188/1307839
title: Materials Data on USbTe by Materials Project

description: USbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent Sb3- and five equivalent Te2- atoms. All U–Sb bond lengths are 3.28 Å. There are four shorter (3.18 Å) and one longer (3.28 Å) U–Te bond lengths. Sb3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.05 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent U5+ atoms.
DOI: 10.17188/1307840
title: Materials Data on LiNbS2 by Materials Project

description: LiNbS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Li–S bond lengths are 2.56 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–S bond lengths are 2.51 Å. S2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Nb3 pentagonal pyramids.
DOI: 10.17188/1307841
title: Materials Data on NaNbS2 by Materials Project

description: NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent NaS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Na–S bond lengths are 2.82 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.52 Å. S2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids.