cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715267
title: Materials Data on Ag3Se3NO3 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: 10.17188/1715268
title: Materials Data on FeOF 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: 10.17188/1715269
title: Materials Data on TmMg3 by Materials Project

description: Mg3Tm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with twelve equivalent MgTm4Mg8 cuboctahedra, edges with eight equivalent TmMg12 cuboctahedra, edges with sixteen equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with fourteen equivalent MgTm4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Tm bond lengths are 3.27 Å. Tm is bonded to twelve equivalent Mg atoms to form TmMg12 cuboctahedra that share corners with twelve equivalent TmMg12 cuboctahedra, edges with twenty-four equivalent MgTm4Mg8 cuboctahedra, faces with six equivalent TmMg12 cuboctahedra, and faces with twelve equivalent MgTm4Mg8 cuboctahedra.
DOI: 10.17188/1715271
title: Materials Data on SmCdCu by Materials Project

description: SmCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.04 Å) and one longer (3.16 Å) Sm–Cu bond lengths. There are two shorter (3.26 Å) and four longer (3.39 Å) Sm–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.93 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sm and four Cu atoms.
DOI: 10.17188/1715272
title: Materials Data on Li2Mn(BO3)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: 10.17188/1715273
title: Materials Data on La(Ge2Rh3)2 by Materials Project

description: La(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing LaGe6Rh6 cuboctahedra. All La–Rh bond lengths are 3.20 Å. All La–Ge bond lengths are 3.18 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.51 Å) and four longer (2.58 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent La and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.57 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent La and six Rh atoms.
DOI: 10.17188/1715275
title: Materials Data on CsRbMg6 by Materials Project

description: CsRbMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.19 Å. There are a spread of Cs–Mg bond distances ranging from 4.10–4.32 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are two shorter (4.06 Å) and four longer (4.15 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.38 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Rb, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.
DOI: 10.17188/1715276
title: Materials Data on MnTlOF4 by Materials Project

description: MnTlOF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.81 Å. There is two shorter (1.85 Å) and two longer (1.89 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (1.87 Å) and two longer (2.21 Å) Mn–F bond lengths. Tl3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–2.96 Å. O2- is bonded in a single-bond geometry to one Mn3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ and two equivalent Tl3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1715277
title: Materials Data on HfSiW by Materials Project

description: HfWSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent W and five equivalent Si atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Hf–W bond lengths. There are a spread of Hf–Si bond distances ranging from 2.73–2.91 Å. W is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Si atoms. There are a spread of W–Si bond distances ranging from 2.53–2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent W atoms.
DOI: 10.17188/1715278
title: Materials Data on Tb6RuBr10 by Materials Project

description: Tb6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tb–Ru bond length is 2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.08 Å. In the second Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ru bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.09 Å. In the third Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tb–Ru bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.11 Å. Ru is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms.
DOI: 10.17188/1715279
title: Materials Data on MoH4O5 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: 10.17188/1715280
title: Materials Data on Mn(SbO3)2 by Materials Project

description: MnSb2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.29 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1715281
title: Materials Data on Er2As7Rh12 by Materials Project

description: Er2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. All Er–Rh bond lengths are 3.13 Å. There are three shorter (3.11 Å) and three longer (3.12 Å) Er–As bond lengths. In the second Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. There are three shorter (3.13 Å) and three longer (3.14 Å) Er–Rh bond lengths. All Er–As bond lengths are 3.10 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.63 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.
DOI: 10.17188/1715282
title: Materials Data on HgPd3 by Materials Project

description: Pd3Hg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with twelve equivalent PdHg4Pd8 cuboctahedra, edges with eight equivalent HgPd12 cuboctahedra, edges with sixteen PdHg4Pd8 cuboctahedra, faces with four equivalent HgPd12 cuboctahedra, and faces with fourteen PdHg4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.89 Å) Pd–Pd bond lengths. All Pd–Hg bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, corners with eight equivalent HgPd12 cuboctahedra, edges with twenty-four PdHg4Pd8 cuboctahedra, faces with six equivalent HgPd12 cuboctahedra, and faces with twelve PdHg4Pd8 cuboctahedra. All Pd–Hg bond lengths are 2.89 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, corners with eight equivalent PdHg4Pd8 cuboctahedra, edges with eight equivalent HgPd12 cuboctahedra, edges with sixteen equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent HgPd12 cuboctahedra, and faces with fourteen PdHg4Pd8 cuboctahedra.
DOI: 10.17188/1715283
title: Materials Data on Ca2Ti2SiGeO10 by Materials Project

description: Ca2Ti2GeSiO10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent GeO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. All Ge–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Ca2+, one Ti4+, and one Ge4+ atom to form distorted corner-sharing OCa2TiGe tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1715284
title: Materials Data on Ca2MnSbO6 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: 10.17188/1715285
title: Materials Data on NaLi2FePCO7 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: 10.17188/1715286
title: Materials Data on GdNi4B by Materials Project

description: GdNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.90 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.89 Å) and four longer (2.90 Å) Gd–Ni bond lengths. There are two shorter (2.88 Å) and four longer (2.90 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.90 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms.
DOI: 10.17188/1715287
title: Materials Data on Yb3(OF5)2 by Materials Project

description: Yb3F10O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of sixteen water molecules and one Yb3F10 framework. In the Yb3F10 framework, there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Yb–F bond distances ranging from 2.22–2.33 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.37 Å. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Yb atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Yb atoms. In the third F site, F is bonded in a trigonal planar geometry to three Yb atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two Yb atoms.
DOI: 10.17188/1715288
title: Materials Data on Li3Mn4(PO4)6 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: 10.17188/1715289
title: Materials Data on SrCrCu3Se4 by Materials Project

description: SrCrCu3Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to four Se2- atoms to form SrSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve CuSe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Sr–Se bond lengths. Cr3+ is bonded to four Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra and edges with six CuSe4 tetrahedra. All Cr–Se bond lengths are 2.36 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids.
DOI: 10.6084/m9.figshare.13683607
title: ne_50m_populated_places_simple.zip

description: Natural Earth is a public domain map dataset available at 1:10m, 1:50m, and 1:110 million scales. Featuring tightly integrated vector and raster data, with Natural Earth you can make a variety of visually pleasing, well-crafted maps with cartography or GIS software.
DOI: 10.17188/1715291
title: Materials Data on LaWO2 by Materials Project

description: LaWO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La2+ is bonded to six equivalent O2- atoms to form edge-sharing LaO6 octahedra. There are two shorter (2.48 Å) and four longer (2.53 Å) La–O bond lengths. W2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.21 Å. O2- is bonded to three equivalent La2+ and two equivalent W2+ atoms to form a mixture of distorted edge and corner-sharing OLa3W2 trigonal bipyramids.
DOI: 10.17188/1715292
title: Materials Data on Eu(GaGe2)2 by Materials Project

description: EuGa2Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to four equivalent Ga and ten Ge atoms. All Eu–Ga bond lengths are 3.66 Å. There are a spread of Eu–Ge bond distances ranging from 3.38–3.54 Å. Ga is bonded in a 4-coordinate geometry to two equivalent Eu, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.51 Å. There are two shorter (2.50 Å) and one longer (2.53 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Eu, two equivalent Ga, and two Ge atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Eu, one Ga, and three Ge atoms. Both Ge–Ge bond lengths are 2.57 Å.
DOI: 10.17188/1715293
title: Materials Data on LiVPO5 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: 10.17188/1715294
title: Materials Data on Na2TlCuCl6 by Materials Project

description: (Na)2CuTlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuTlCl6 framework. In the CuTlCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.43 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one Tl3+ atom.