cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705674
title: Materials Data on SrLa4Cr5O15 by Materials Project

description: SrLa4Cr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are two shorter (2.77 Å) and ten longer (2.83 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.79 Å. There are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 1.96 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr+3.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cr+3.20+ atoms.
DOI: 10.17188/1705675
title: Materials Data on SiGe by Materials Project

description: SiGe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent Si4- atoms to form corner-sharing GeSi4 tetrahedra. All Ge–Si bond lengths are 2.42 Å. Si4- is bonded to four equivalent Ge4+ atoms to form corner-sharing SiGe4 tetrahedra.
DOI: 10.17188/1705676
title: Materials Data on Si2Ir by Materials Project

description: IrSi2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Ir–Si bond lengths are 2.48 Å. Si is bonded to four equivalent Ir atoms to form a mixture of edge and corner-sharing SiIr4 tetrahedra.
DOI: 10.17188/1705677
title: Materials Data on CeB2Ir2Rh by Materials Project

description: CeIr2RhB2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, eight equivalent Ir, four equivalent Rh, and six equivalent B atoms. Both Ce–Ce bond lengths are 3.13 Å. All Ce–Ir bond lengths are 3.17 Å. All Ce–Rh bond lengths are 3.18 Å. All Ce–B bond lengths are 3.19 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce, four equivalent Ir, and two equivalent Rh atoms.
DOI: 10.17188/1705678
title: Materials Data on GdVB4 by Materials Project

description: GdVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.64–2.79 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.30–2.33 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.84–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent V3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent V3+, and three B+1.50- atoms.
DOI: 10.17188/1705680
title: Materials Data on Dy4Ga12Fe by Materials Project

description: Dy4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.05 Å) Dy–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Fe–Ga bond lengths are 2.42 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.85 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Fe, and four equivalent Ga atoms.
DOI: 10.17188/1705682
title: Materials Data on LiCrSi3O8 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: 10.17188/1705684
title: Materials Data on Li3MnP2(O3F2)2 by Materials Project

description: Li3MnP2(O3F2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. There are a spread of Li–F bond distances ranging from 1.91–2.51 Å. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with four equivalent PO3F tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.04 Å) and two longer (2.32 Å) Li–O bond lengths. Both Li–F bond lengths are 2.12 Å. Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO3F tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (1.95 Å) and two longer (2.22 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.90 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent LiO4F2 octahedra and corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.50–1.55 Å. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1705685
title: Materials Data on Y2Co2O5 by Materials Project

description: Y2Co2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.42 Å. In the second Y3+ site, Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share corners with four equivalent YO12 cuboctahedra, faces with four equivalent YO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are eight shorter (2.65 Å) and four longer (2.67 Å) Y–O bond lengths. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent YO12 cuboctahedra. There is four shorter (1.89 Å) and one longer (2.01 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Y3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OY4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705686
title: Materials Data on Na5Nd4Si4O16F by Materials Project

description: Na5Nd4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.68 Å) and four longer (2.91 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. The Nd–F bond length is 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Nd3+ atoms to form distorted corner-sharing FNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705687
title: Materials Data on Th14Au51 by Materials Project

description: Th14Au51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to fifteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.15–3.40 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to thirteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.09–3.40 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.01–3.40 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.14–3.41 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.12–3.38 Å. There are thirteen inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.97 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.99 Å) Au–Au bond lengths. In the fourth Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Au bond lengths. In the fifth Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.79–3.18 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.15 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.11 Å. In the eighth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.09 Å. In the ninth Au site, Au is bonded to four Th and eight Au atoms to form a mixture of face and edge-sharing AuTh4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.89 Å. In the tenth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.10 Å. In the eleventh Au site, Au is bonded to four Th and eight Au atoms to form a mixture of distorted face and edge-sharing AuTh4Au8 cuboctahedra. Both Au–Au bond lengths are 2.89 Å. In the twelfth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.11 Å. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to three Th and four Au atoms.
DOI: 10.17188/1705688
title: Materials Data on Er2Al3Fe14 by Materials Project

description: Er2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.26 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.14 Å. All Er–Al bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.89 Å. All Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and two equivalent Al atoms. There are three shorter (2.49 Å) and two longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Er, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted face and corner-sharing AlEr2Fe10 cuboctahedra.
DOI: 10.17188/1705689
title: Materials Data on Tb2AlGe6 by Materials Project

description: Tb2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Tb–Al bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.09–3.35 Å. Al is bonded in a 5-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.60 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tb, one Al, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Tb, one Al, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Tb and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Tb, one Al, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Tb, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1705690
title: Materials Data on HfZrV4 by Materials Project

description: HfZrV4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent V atoms. All Hf–Zr bond lengths are 3.18 Å. All Hf–V bond lengths are 3.04 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent V atoms. All Zr–V bond lengths are 3.04 Å. V is bonded to three equivalent Hf, three equivalent Zr, and six equivalent V atoms to form a mixture of corner, edge, and face-sharing VHf3Zr3V6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) V–V bond lengths.
DOI: 10.5281/zenodo.4488050
title: Biogeochemical data from Bald Head Island, NC

description: This dataset includes biogeochemical field data, lab-measured data and modeling data used in the publication of the following manuscript: Coupled effect of river discharge and tidal pumping enhances lateral exchange of dissolved organic matter in a tidal marsh-estuary system.
DOI: 10.17188/1705691
title: Materials Data on Sr2TaAlCu2O7 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: 10.5281/zenodo.3470174
title: Biogeochemical data from Bald Head Island, NC

description: This dataset includes biogeochemical field data, lab-measured data and modeling data used in the publication of the following manuscript: Coupled effect of river discharge and tidal pumping enhances lateral exchange of dissolved organic matter in a tidal marsh-estuary system.
DOI: 10.17188/1705692
title: Materials Data on TeH4C4(NCl3)2 by Materials Project

description: C4H4Te(NCl3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two C4H4Te(NCl3)2 clusters. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.23 Å. The C–N bond length is 1.31 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one C+2.50+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a trigonal planar geometry to one C+2.50+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Te2- is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (3.14 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+2.50+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.
DOI: 10.17188/1705695
title: Materials Data on TeMoWS3 by Materials Project

description: MoTe2(WS2)2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and two WS2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoTe2 sheet, Mo6+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Mo–Te bond lengths are 2.70 Å. Te2- is bonded to three equivalent Mo6+ atoms to form a mixture of distorted corner and face-sharing TeMo3 cuboctahedra. In each WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.