cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721851
title: Materials Data on K2Pd(NO3)4 by Materials Project

description: K2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.49 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.
DOI: 10.17188/1721852
title: Materials Data on Ce(SnRh)2 by Materials Project

description: Ce(RhSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Rh and eight Sn atoms. There are four shorter (3.45 Å) and four longer (3.48 Å) Ce–Rh bond lengths. There are four shorter (3.44 Å) and four longer (3.53 Å) Ce–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.64 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.57 Å) and four longer (2.67 Å) Rh–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ce and four equivalent Rh atoms to form a mixture of distorted face and edge-sharing SnCe4Rh4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.
DOI: 10.17188/1721853
title: Materials Data on Mn2MoRh by Materials Project

description: MoMn2Rh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoMn2Rh ribbons oriented in the (1, 0, 0) direction. Mo is bonded in a linear geometry to two equivalent Mn atoms. Both Mo–Mn bond lengths are 2.88 Å. Mn is bonded in a linear geometry to one Mo and one Rh atom. The Mn–Rh bond length is 2.33 Å. Rh is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1721854
title: Materials Data on CsHgCl3 by Materials Project

description: CsHgCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.88–4.00 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.86–4.00 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Hg–Cl bond distances ranging from 2.47–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Hg–Cl bond distances ranging from 2.55–3.19 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms.
DOI: 10.17188/1721855
title: Materials Data on SrMg3GeN4 by Materials Project

description: Sr(Mg3Ge)N4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.07 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GeN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.03–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with three equivalent GeN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.07–2.33 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with three equivalent GeN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are three shorter (2.09 Å) and one longer (2.12 Å) Mg–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with three equivalent MgN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ge–N bond distances ranging from 1.83–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+, three Mg2+, and one Ge4+ atom to form distorted NSr2Mg3Ge octahedra that share corners with four equivalent NSr2Mg4 octahedra, edges with two equivalent NSr2Mg3Ge octahedra, and a faceface with one NSr2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Mg2+, and two equivalent Ge4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Ge4+ atom. In the fourth N3- site, N3- is bonded to two equivalent Sr2+ and four Mg2+ atoms to form distorted NSr2Mg4 octahedra that share corners with four equivalent NSr2Mg3Ge octahedra, edges with two equivalent NSr2Mg4 octahedra, and a faceface with one NSr2Mg3Ge octahedra. The corner-sharing octahedra tilt angles range from 54–65°.
DOI: 10.17188/1721856
title: Materials Data on Th2Se2O by Materials Project

description: Th2Se2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Th2Se2O ribbon oriented in the (0, 0, 1) direction. Th is bonded in a linear geometry to one Se and one O atom. The Th–Se bond length is 2.66 Å. The Th–O bond length is 2.12 Å. Se is bonded in a distorted linear geometry to one Th and one Se atom. The Se–Se bond length is 2.32 Å. O is bonded in a linear geometry to two equivalent Th atoms.
DOI: 10.17188/1721858
title: Materials Data on Li6V2O5F2 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: 10.17188/1721859
title: Materials Data on Hg3Pt(NCl4)2 by Materials Project

description: Pt(NCl)2(HgCl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cis-diaminedichloroplatinum molecules and twelve mercuric chloride molecules.
DOI: 10.17188/1721860
title: Materials Data on SrYCoO4 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: 10.17188/1721861
title: Materials Data on U3O10 by Materials Project

description: U3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.87–2.36 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of U–O bond distances ranging from 1.82–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two U atoms. In the second O site, O is bonded in a water-like geometry to two equivalent U atoms. In the third O site, O is bonded in a 3-coordinate geometry to three U atoms. In the fourth O site, O is bonded in a linear geometry to two U atoms. In the fifth O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1721862
title: Materials Data on Ni3OF5 by Materials Project

description: Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.94 Å. There are three shorter (2.03 Å) and two longer (2.04 Å) Ni–F bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.01 Å) and four longer (2.03 Å) Ni–F bond lengths. In the third Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Ni–O bond length is 1.96 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.05 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. Both Ni–O bond lengths are 1.98 Å. There are two shorter (2.04 Å) and two longer (2.06 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Ni+2.33+ atoms.
DOI: 10.17188/1721863
title: Materials Data on Sr3NbCoO7 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: 10.17188/1721864
title: Materials Data on NbSi4O13 by Materials Project

description: (Nb(SiO3)4)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Nb(SiO3)4 framework. In the Nb(SiO3)4 framework, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1721865
title: Materials Data on K2CoH12(SO7)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: 10.17188/1721866
title: Materials Data on TbMg2Cu by Materials Project

description: Mg2TbCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Cu atoms. All Mg–Tb bond lengths are 3.02 Å. All Mg–Cu bond lengths are 3.02 Å. Tb is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cu atoms. All Tb–Cu bond lengths are 3.48 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Tb atoms.
DOI: 10.17188/1721867
title: Materials Data on LiNbPO5 by Materials Project

description: LiNbPO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Nb–O bond distances ranging from 1.99–2.15 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1721868
title: Materials Data on Na3NiN2 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: 10.17188/1721869
title: Materials Data on LiFe4(PO4)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: 10.17188/1721870
title: Materials Data on H30Ru2C10S5Cl4O5 by Materials Project

description: (CH3)10Ru2S5O5Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty methane molecules and four Ru2S5O5Cl4 clusters. In each Ru2S5O5Cl4 cluster, there are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to three S2- and three Cl1- atoms to form face-sharing RuS3Cl3 octahedra. There are one shorter (2.28 Å) and two longer (2.29 Å) Ru–S bond lengths. There are two shorter (2.47 Å) and one longer (2.48 Å) Ru–Cl bond lengths. In the second Ru5+ site, Ru5+ is bonded to two S2- and four Cl1- atoms to form face-sharing RuS2Cl4 octahedra. There are one shorter (2.23 Å) and one longer (2.24 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.41–2.52 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.49 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.49 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.48 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ru5+ and one O2- atom. The S–O bond length is 1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru5+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru5+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.
DOI: 10.17188/1721871
title: Materials Data on KZr6MnCl14 by Materials Project

description: KZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.60–3.74 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of distorted edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.21 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.70 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one K and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two Zr atoms.