cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277921
title: Materials Data on Cu2AsClO4 by Materials Project

description: Cu2(AsO4)Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. There are one shorter (2.34 Å) and one longer (2.59 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CuCl2O4 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuCl2O4 octahedra. There are two shorter (2.01 Å) and two longer (2.09 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.53 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one As5+ atom. Cl1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1277922
title: Materials Data on Mn5Ge3 by Materials Project

description: Mn5Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.72 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.72 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. All Mn–Ge bond lengths are 2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1277923
title: Materials Data on CsUTiTe5 by Materials Project

description: CsUTiTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.28 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are two shorter (2.80 Å) and four longer (2.81 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.10 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1277924
title: Materials Data on Sm3Si2Ni by Materials Project

description: Sm3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to one Ni2+ and five Si4- atoms. The Sm–Ni bond length is 2.86 Å. There are four shorter (3.00 Å) and one longer (3.22 Å) Sm–Si bond lengths. In the second Sm2+ site, Sm2+ is bonded to five Si4- atoms to form distorted edge-sharing SmSi5 square pyramids. There are a spread of Sm–Si bond distances ranging from 2.96–3.04 Å. In the third Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to two equivalent Ni2+ and five Si4- atoms. Both Sm–Ni bond lengths are 2.82 Å. There are a spread of Sm–Si bond distances ranging from 2.95–3.65 Å. Ni2+ is bonded in a 3-coordinate geometry to three Sm2+ and three Si4- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Sm2+ and one Ni2+ atom. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm2+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1277925
title: Materials Data on Te3WICl6 by Materials Project

description: WTeICl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four WTeICl6 clusters. In each WTeICl6 cluster, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.40 Å. Te+0.33+ is bonded in a linear geometry to one I1- and one Cl1- atom. The Te–I bond length is 2.71 Å. The Te–Cl bond length is 3.19 Å. I1- is bonded in a distorted single-bond geometry to one Te+0.33+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1277926
title: Materials Data on Mg2Al4Si5O18 by Materials Project

description: Mg2Al4Si5O18 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1277927
title: Materials Data on Na2EuCl5 by Materials Project

description: Na2EuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 3.05–3.34 Å. Eu3+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.80–2.89 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Eu3+ atom to form ClNa4Eu square pyramids that share corners with four equivalent ClNa4Eu trigonal bipyramids, corners with eight equivalent ClNa2Eu2 trigonal pyramids, edges with two equivalent ClNa4Eu square pyramids, an edgeedge with one ClNa4Eu trigonal bipyramid, edges with two equivalent ClNa2Eu2 trigonal pyramids, and a faceface with one ClNa4Eu trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Eu3+ atom to form distorted ClNa4Eu trigonal bipyramids that share corners with four equivalent ClNa4Eu square pyramids, corners with four equivalent ClNa4Eu trigonal bipyramids, corners with four equivalent ClNa2Eu2 trigonal pyramids, an edgeedge with one ClNa4Eu square pyramid, edges with four equivalent ClNa2Eu2 trigonal pyramids, and a faceface with one ClNa4Eu square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Eu3+ atoms to form distorted ClNa2Eu2 trigonal pyramids that share corners with four equivalent ClNa4Eu square pyramids, corners with two equivalent ClNa4Eu trigonal bipyramids, corners with six equivalent ClNa2Eu2 trigonal pyramids, an edgeedge with one ClNa4Eu square pyramid, edges with two equivalent ClNa4Eu trigonal bipyramids, and an edgeedge with one ClNa2Eu2 trigonal pyramid.
DOI: 10.17188/1277928
title: Materials Data on InFeBr3 by Materials Project

description: FeInBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.46–2.49 Å. In1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of In–Br bond distances ranging from 3.26–3.51 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Fe2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent In1+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Fe2+ and three equivalent In1+ atoms.
DOI: 10.17188/1277929
title: Materials Data on RbTa(CuTe2)2 by Materials Project

description: RbTaCu2Te4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.65–4.17 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.
DOI: 10.17188/1277930
title: Materials Data on BaLi2P2O7 by Materials Project

description: Li2BaP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.66 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two P5+ atoms.
DOI: 10.6084/m9.figshare.3761562.v1759
title: Online Labour Index: Measuring the Online Gig Economy for Policy and Research

description: Data repository for the data underlying the Online Labour Index. See http://ilabour.oii.ox.ac.uk online-labour-index/ for details.
DOI: 10.17188/1277931
title: Materials Data on Th(InBr3)2 by Materials Project

description: Th(InBr3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Th(InBr3)2 ribbons oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.90–3.15 Å. In1+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.39–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Th4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Th4+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Th4+ and two equivalent In1+ atoms.
DOI: 10.17188/1277932
title: Materials Data on Cs3Mo5P7O24 (SG:159) 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: 10.17188/1277933
title: Materials Data on MoPN(Cl3O)2 (SG:14) 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: 10.17188/1277934
title: Materials Data on La3AgGeS7 by Materials Project

description: La3AgGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.15 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.47 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ge4+ atom.
DOI: 10.17188/1277935
title: Materials Data on Cs2KTiF6 by Materials Project

description: Cs2KTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent TiF6 octahedra. All Cs–F bond lengths are 3.29 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.62 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.00 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ti3+ atom.
DOI: 10.17188/1277937
title: Materials Data on CsMnF4 (SG:85) 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: 10.17188/1277938
title: Materials Data on Pd7Se2 by Materials Project

description: Pd7Se2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Se atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three equivalent Se atoms. There are a spread of Pd–Se bond distances ranging from 2.51–2.90 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted linear geometry to two equivalent Se atoms. Both Pd–Se bond lengths are 2.48 Å. Se is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1277939
title: Materials Data on InCu(MoO4)2 (SG:15) 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: 10.17188/1277940
title: Materials Data on NaNb(CuS2)2 by Materials Project

description: NaNb(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–3.37 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.35 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Nb5+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Nb5+, and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+, one Nb5+, and three Cu1+ atoms.
DOI: 10.17188/1277941
title: Materials Data on K2ZnCl4 by Materials Project

description: K2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.41 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.90 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom.