cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699116
title: Materials Data on Li2VO2F 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: 10.17188/1699117
title: Materials Data on Ta2Ti2Co2C by Materials Project

description: Ti2Ta2Co2C crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Co atoms. All Ti–Co bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (3.00 Å) Ti–Co bond lengths. Both Ti–C bond lengths are 2.13 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.94 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.97 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.19 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.75 Å) and two longer (2.96 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Co atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Co atoms. All Co–Co bond lengths are 2.74 Å. C is bonded to two equivalent Ti and four Ta atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 37–41°.
DOI: 10.17188/1699118
title: Materials Data on Nd2Ge3Pt by Materials Project

description: Nd2PtGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Pt and ten Ge atoms to form a mixture of edge and face-sharing NdGe10Pt2 cuboctahedra. Both Nd–Pt bond lengths are 3.20 Å. There are six shorter (3.28 Å) and four longer (3.30 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded to four equivalent Pt and eight Ge atoms to form a mixture of edge and face-sharing NdGe8Pt4 cuboctahedra. All Nd–Pt bond lengths are 3.28 Å. There are a spread of Nd–Ge bond distances ranging from 3.17–3.27 Å. Pt is bonded in a 3-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.44 Å) and two longer (2.47 Å) Pt–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Nd, two equivalent Pt, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Pt, and two equivalent Ge atoms.
DOI: 10.17188/1699119
title: Materials Data on K2PdO4 by Materials Project

description: K2PdO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 1.90 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent K and one Pd atom. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent K and one Pd atom.
DOI: 10.17188/1699120
title: Materials Data on Ca4Ge3Au5 by Materials Project

description: Ca4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.23 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.08–3.51 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.28 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.39 Å. There are one shorter (3.32 Å) and two longer (3.46 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.20–3.37 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. There are two shorter (2.79 Å) and one longer (2.82 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.70 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.63 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.63 Å) and two longer (2.67 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Ca, three Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Au atoms.
DOI: 10.21227/e4dd-2163
title: Cyber-Physical Dataset for MiTM attacks in Power Systems

description: The dataset is generated by performing different MiTM attacks in the synthetic electric grid in RESLab testbed at Texas AM University, US.The testbed primarily consists of a dynamic power system simulator (Powerworld Dynamic Studio), network emulator (CORE), Snort IDS, open DNP3 master andElasticsearch's Packetbeat index. There are raw and processed files that can be used by security enthusiasts to develop new features and also to trainIDS using our feature space respectively.
DOI: 10.17188/1699122
title: Materials Data on K3Rh by Materials Project

description: K3Rh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.14 Å. In the second K site, K is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are two shorter (3.41 Å) and one longer (3.44 Å) K–Rh bond lengths. Rh is bonded in a body-centered cubic geometry to eight K atoms.
DOI: 10.17188/1699123
title: Materials Data on BiB6 by Materials Project

description: B6Bi is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B is bonded in a 5-coordinate geometry to five equivalent B and four equivalent Bi atoms. There is one shorter (1.70 Å) and four longer (1.78 Å) B–B bond length. All B–Bi bond lengths are 3.10 Å. Bi is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms.
DOI: 10.17188/1699124
title: Materials Data on Fe4O5 by Materials Project

description: Fe4O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–67°. There are two shorter (2.07 Å) and four longer (2.13 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 tetrahedra that share corners with six equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with eight equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe+2.50+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe5 square pyramids, corners with three equivalent OFe4 tetrahedra, corners with four equivalent OFe5 trigonal bipyramids, edges with five equivalent OFe5 square pyramids, and edges with three equivalent OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.50+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four equivalent OFe5 square pyramids, corners with four equivalent OFe4 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with three equivalent OFe5 trigonal bipyramids.
DOI: 10.17188/1699125
title: Materials Data on Ho(AlGe)2 by Materials Project

description: Ho(AlGe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ge atoms to form distorted HoGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent HoGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Ho–Ge bond lengths are 3.00 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent HoGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent HoGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are one shorter (2.55 Å) and three longer (2.56 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Ho and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeHo3Al4 pentagonal bipyramids.
DOI: 10.17188/1699126
title: Materials Data on V2Ag(PO5)2 by Materials Project

description: Ag(V2P2O10) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.51 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.50+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.50+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+, two equivalent Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.50+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.50+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1699127
title: Materials Data on H3CN5O4 by Materials Project

description: CH3N3(NO2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four guanidine molecules and eight hydroxylamine, n-hydroxy- molecules.
DOI: 10.17188/1699128
title: Materials Data on BaCdAsF by Materials Project

description: BaFCdAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ba–As bond lengths are 3.56 Å. All Ba–F bond lengths are 2.69 Å. Cd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. All Cd–As bond lengths are 2.82 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1699129
title: Materials Data on Na4FeO5 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: 10.17188/1699130
title: Materials Data on Cs2TiCu3F12 by Materials Project

description: Cs2TiCu3F12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.12–3.47 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. All Ti–F bond lengths are 1.90 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent TiF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Cu–F bond distances ranging from 1.92–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent TiF6 octahedra and corners with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Cu2+ atom.
DOI: 10.17188/1699131
title: Materials Data on Zn2GaAgSe4 by Materials Project

description: Zn2AgGaSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Se2- is bonded to one Ag1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaAg tetrahedra.
DOI: 10.17188/1699132
title: Materials Data on Ge3F8 by Materials Project

description: Ge3F8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ge3F8 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Ge–F bond distances ranging from 1.98–2.04 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.80–1.90 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.67+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge+2.67+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ge+2.67+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ge+2.67+ atoms.
DOI: 10.17188/1699133
title: Materials Data on PrZrF7 by Materials Project

description: PrZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.31–2.47 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Zr–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.
DOI: 10.17188/1699134
title: Materials Data on Na2PHO4 by Materials Project

description: Na2HPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.
DOI: 10.17188/1699135
title: Materials Data on LiAsSe2 by Materials Project

description: LiAsSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–Se bond distances ranging from 2.73–2.95 Å. As3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and three equivalent As3+ atoms to form a mixture of distorted edge and corner-sharing SeLi2As3 square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of edge and corner-sharing SeLi4As square pyramids.
DOI: 10.17188/1699136
title: Materials Data on Li6MnVP2(CO7)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: 10.17188/1699137
title: Materials Data on NbW3S8 by Materials Project

description: NbWS4(WS2)2 is Molybdenite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one NbWS4 sheet oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In the NbWS4 sheet, Nb5+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS6 pentagonal pyramids and edges with four equivalent WS6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.48 Å) Nb–S bond lengths. W+3.67+ is bonded to six S2- atoms to form distorted WS6 pentagonal pyramids that share edges with two equivalent WS6 pentagonal pyramids and edges with four equivalent NbS6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.43 Å) W–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one W+3.67+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent W+3.67+ atoms. In the WS2 sheet, W+3.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.67+ atoms.