cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655760
title: Materials Data on La14Ag51 by Materials Project

description: Ag51La14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.20–3.43 Å. In the second La site, La is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.19–3.40 Å. In the third La site, La is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.23–3.69 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to fourteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.07–3.48 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.21–3.45 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent La and eight Ag atoms. There are two shorter (2.79 Å) and six longer (3.00 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent La and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.98 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four La and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.30 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four La and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.27 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent La and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four La and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.14 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four La and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.18 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four La and seven Ag atoms. There are one shorter (2.91 Å) and one longer (2.96 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four La and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.07 Å. In the tenth Ag site, Ag is bonded to four La and eight Ag atoms to form a mixture of face and edge-sharing AgLa4Ag8 cuboctahedra. There are one shorter (2.84 Å) and one longer (2.85 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent La and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four La and eight Ag atoms to form a mixture of face and edge-sharing AgLa4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four La and six Ag atoms. Both Ag–Ag bond lengths are 2.86 Å.
DOI: 10.17188/1655762
title: Materials Data on SbH3NF6 by Materials Project

description: NH3SbF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight SbF6 clusters. In four of the SbF6 clusters, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.91 Å) and four longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In four of the SbF6 clusters, Sb5+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1655763
title: Materials Data on In3Se by Materials Project

description: In3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In is bonded to eight equivalent In and four equivalent Se atoms to form distorted InIn8Se4 cuboctahedra that share corners with twelve equivalent InIn8Se4 cuboctahedra, edges with eight equivalent SeIn12 cuboctahedra, edges with sixteen equivalent InIn8Se4 cuboctahedra, faces with four equivalent SeIn12 cuboctahedra, and faces with fourteen equivalent InIn8Se4 cuboctahedra. All In–In bond lengths are 3.40 Å. All In–Se bond lengths are 3.40 Å. Se is bonded to twelve equivalent In atoms to form distorted SeIn12 cuboctahedra that share corners with twelve equivalent SeIn12 cuboctahedra, edges with twenty-four equivalent InIn8Se4 cuboctahedra, faces with six equivalent SeIn12 cuboctahedra, and faces with twelve equivalent InIn8Se4 cuboctahedra.
DOI: 10.17188/1655764
title: Materials Data on KSn2F5 by Materials Project

description: KSn2F5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one KSn2F5 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.20 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.06–2.25 Å. In the second Sn2+ site, Sn2+ is bonded in an L-shaped geometry to two F1- atoms. There are one shorter (2.03 Å) and one longer (2.11 Å) Sn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one K1+ and one Sn2+ atom.
DOI: 10.17188/1655765
title: Materials Data on Na2NiCSO7 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: 10.17188/1655767
title: Materials Data on HfMg6W by Materials Project

description: Mg6HfW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent W atoms to form distorted MgHf2Mg8W2 cuboctahedra that share corners with four equivalent WHf2Mg10 cuboctahedra, corners with ten equivalent MgHf2Mg8W2 cuboctahedra, edges with two equivalent WHf2Mg10 cuboctahedra, edges with six MgHf2Mg8W2 cuboctahedra, faces with two equivalent WHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.88–3.17 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Hf bond lengths. There are one shorter (3.13 Å) and one longer (3.19 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and two equivalent W atoms. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent W atoms. Both Mg–Mg bond lengths are 2.89 Å. Both Mg–W bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with six equivalent MgHf2Mg10 cuboctahedra, edges with eight equivalent MgHf2Mg8W2 cuboctahedra, faces with six MgHf2Mg8W2 cuboctahedra, and faces with six equivalent WHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.05 Å. Hf is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Hf–W bond lengths are 2.88 Å. W is bonded to ten Mg and two equivalent Hf atoms to form WHf2Mg10 cuboctahedra that share corners with six equivalent WHf2Mg10 cuboctahedra, corners with eight equivalent MgHf2Mg8W2 cuboctahedra, edges with four equivalent MgHf2Mg8W2 cuboctahedra, faces with two equivalent WHf2Mg10 cuboctahedra, and faces with ten MgHf2Mg8W2 cuboctahedra.
DOI: 10.17188/1655768
title: Materials Data on LaCeBe26 by Materials Project

description: Be26CeLa crystallizes in the cubic F432 space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be, one Ce, and one La atom to form a mixture of distorted corner, edge, and face-sharing BeLaCeBe10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.33 Å. The Be–Ce bond length is 3.03 Å. The Be–La bond length is 3.06 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. Ce is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. La is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1655769
title: Materials Data on LiFe2(PO4)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: 10.17188/1655770
title: Materials Data on IN2 by Materials Project

description: IN2 is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four nitrogen molecules and two I sheets oriented in the (0, 0, 1) direction. In each I sheet, I1- is bonded in a square co-planar geometry to four equivalent I1- atoms. All I–I bond lengths are 3.45 Å.
DOI: 10.17188/1655771
title: Materials Data on Y2U3S5O3 by Materials Project

description: U3Y2S5O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of U–S bond distances ranging from 2.74–2.87 Å. There are two shorter (2.25 Å) and one longer (2.31 Å) U–O bond lengths. In the second U+3.33+ site, U+3.33+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. All U–S bond lengths are 2.93 Å. There are three shorter (2.35 Å) and one longer (2.38 Å) U–O bond lengths. In the third U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of U–S bond distances ranging from 2.77–2.89 Å. There are one shorter (2.27 Å) and two longer (2.29 Å) U–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Y–S bond distances ranging from 2.82–2.96 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.67–2.87 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three U+3.33+ and two equivalent Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent U+3.33+ and three equivalent Y3+ atoms to form distorted SY3U2 square pyramids that share corners with four OYU3 tetrahedra, edges with four equivalent SY3U2 square pyramids, and an edgeedge with one OYU3 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two U+3.33+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent U+3.33+ and two equivalent Y3+ atoms to form distorted SY2U3 square pyramids that share corners with seven OYU3 tetrahedra, edges with four equivalent SY2U3 square pyramids, and edges with three equivalent OYU3 tetrahedra. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U+3.33+ and three Y3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+3.33+ and one Y3+ atom to form OYU3 tetrahedra that share corners with four SY3U2 square pyramids, corners with four OYU3 tetrahedra, an edgeedge with one SY3U2 square pyramid, and edges with two equivalent OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.33+ atoms to form OU4 tetrahedra that share corners with five SY3U2 square pyramids, corners with two equivalent OU4 tetrahedra, and edges with four OYU3 tetrahedra. In the third O2- site, O2- is bonded to three U+3.33+ and one Y3+ atom to form distorted OYU3 tetrahedra that share corners with two equivalent SY2U3 square pyramids, corners with four OYU3 tetrahedra, edges with three equivalent SY2U3 square pyramids, and edges with two equivalent OU4 tetrahedra.
DOI: 10.17188/1655772
title: Materials Data on Li3Fe(PO4)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: 10.17188/1655773
title: Materials Data on IrN by Materials Project

description: IrN is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ir3+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are three shorter (2.04 Å) and one longer (2.10 Å) Ir–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to four equivalent Ir3+ atoms.
DOI: 10.17188/1655774
title: Materials Data on LiMn(PO3)3 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: 10.17188/1655775
title: Materials Data on Na3LaMn3(AsO5)3 by Materials Project

description: Na3LaMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.11 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.54 Å) and six longer (2.62 Å) La–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Mn3+, and one As5+ atom.
DOI: 10.17188/1655776
title: Materials Data on Li4AlCr3O8 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: 10.17188/1655777
title: Materials Data on V6O5F19 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: 10.17188/1655778
title: Materials Data on BPd5 by Materials Project

description: Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655779
title: Materials Data on Li2CrFeO4 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: 10.17188/1655781
title: Materials Data on MgGa by Materials Project

description: MgGa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.92–3.02 Å. Ga is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.
DOI: 10.17188/1655782
title: Materials Data on Na3AlSiTe4 by Materials Project

description: Na3AlSiTe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Te+0.50- atoms to form distorted NaTe5 square pyramids that share corners with four equivalent AlTe4 tetrahedra, edges with two equivalent NaTe5 square pyramids, and an edgeedge with one AlTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.10–3.76 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four Te+0.50- atoms. There are a spread of Na–Te bond distances ranging from 3.01–3.11 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four Te+0.50- atoms. There are a spread of Na–Te bond distances ranging from 3.01–3.72 Å. Al3+ is bonded to four Te+0.50- atoms to form distorted AlTe4 tetrahedra that share corners with four equivalent NaTe5 square pyramids, corners with two equivalent AlTe4 tetrahedra, and an edgeedge with one NaTe5 square pyramid. There are a spread of Al–Te bond distances ranging from 2.60–2.82 Å. Si4- is bonded in a rectangular see-saw-like geometry to four Te+0.50- atoms. There are a spread of Si–Te bond distances ranging from 2.68–3.00 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4- atom. In the second Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Al3+ atoms. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Si4- atoms. In the fourth Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to four Na1+, one Al3+, and one Si4- atom.
DOI: 10.17188/1655783
title: Materials Data on VSnRh by Materials Project

description: VRhSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to four equivalent Rh and six equivalent Sn atoms to form a mixture of distorted corner and face-sharing VSn6Rh4 tetrahedra. All V–Rh bond lengths are 2.63 Å. All V–Sn bond lengths are 3.03 Å. Rh is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.63 Å. Sn is bonded in a 4-coordinate geometry to six equivalent V and four equivalent Rh atoms.
DOI: 10.17188/1655784
title: Materials Data on ZrTiO4 by Materials Project

description: ZrTiO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1655787
title: Materials Data on LiVF6 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: 10.17188/1655788
title: Materials Data on Fe2C4Cl2O9 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: 10.17188/1655789
title: Materials Data on PaAlFe2 by Materials Project

description: PaFe2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Pa–Fe bond lengths are 2.71 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Al atoms. All Fe–Al bond lengths are 2.71 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1655790
title: Materials Data on Ta2MoPt by Materials Project

description: Ta2MoPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoPt ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Pt atom. The Ta–Mo bond length is 2.30 Å. The Ta–Pt bond length is 2.49 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Pt is bonded in a linear geometry to two equivalent Ta atoms.