cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714607
title: Materials Data on V2Ni(H4O5)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: 10.17188/1714608
title: Materials Data on LiNiPO4 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: 10.17188/1714609
title: Materials Data on TbIn5Co by Materials Project

description: TbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve In atoms to form TbIn12 cuboctahedra that share corners with four equivalent TbIn12 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with four equivalent InTb4In8 cuboctahedra. All Tb–In bond lengths are 3.25 Å. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.72 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven In atoms. There are one shorter (2.90 Å) and six longer (3.25 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tb and eight equivalent In atoms to form distorted InTb4In8 cuboctahedra that share corners with four equivalent InTb4In8 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with four equivalent InTb4In8 cuboctahedra.
DOI: 10.17188/1714610
title: Materials Data on CaCdAg2 by Materials Project

description: CaAg2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAg2Cd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Ag atoms. Both Ca–Ag bond lengths are 2.86 Å. Ag is bonded in a linear geometry to one Ca and one Cd atom. The Ag–Cd bond length is 2.90 Å. Cd is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1714611
title: Materials Data on Rb3AsF6 by Materials Project

description: Rb3AsF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.04 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.10 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.81–2.96 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.08 Å) and four longer (2.10 Å) As–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one As3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one As3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one As3+ atom.
DOI: 10.17188/1714612
title: Materials Data on KNaHg2 by Materials Project

description: KNaHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KNaHg2 ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to two equivalent Hg atoms. Both K–Hg bond lengths are 3.54 Å. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 3.20 Å. Hg is bonded in a linear geometry to one K and one Na atom.
DOI: 10.17188/1714613
title: Materials Data on KDyH2S2O9 by Materials Project

description: KDyH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.58–3.23 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Dy3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Dy3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one S6+ atom.
DOI: 10.17188/1714614
title: Materials Data on RbTi3FeO8 by Materials Project

description: RbTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.08 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ti4+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ti4+ atoms.
DOI: 10.17188/1714615
title: Materials Data on LiFePO4 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: 10.17188/1714616
title: Materials Data on Mn3NbCo2(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: 10.17188/1714617
title: Materials Data on Be2RuRh by Materials Project

description: Be2RuRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2RuRh ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ru and one Rh atom. The Be–Ru bond length is 2.13 Å. The Be–Rh bond length is 2.12 Å. Ru is bonded in a linear geometry to two equivalent Be atoms. Rh is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1714618
title: Materials Data on MgInS3 by Materials Project

description: MgInS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent InS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.67 Å. In3+ is bonded to four S+1.67- atoms to form InS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one In3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent In3+ atoms to form edge-sharing SMg2In2 tetrahedra.
DOI: 10.17188/1714619
title: Materials Data on Tb3In by Materials Project

description: Tb3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to four equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing TbIn4 cuboctahedra. There are two shorter (3.37 Å) and two longer (3.47 Å) Tb–In bond lengths. In is bonded to twelve equivalent Tb atoms to form a mixture of face and corner-sharing InTb12 cuboctahedra.
DOI: 10.17188/1714620
title: Materials Data on LaMg3 by Materials Project

description: LaMg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent La atoms. There are four shorter (3.27 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are two shorter (3.35 Å) and two longer (3.47 Å) Mg–La bond lengths. La is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing LaMg12 cuboctahedra.
DOI: 10.17188/1714621
title: Materials Data on NO by Materials Project

description: NO is alpha carbon monoxide-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitroxyl molecules. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.17 Å. O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1714622
title: Materials Data on Li2CoSn(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: 10.17188/1714624
title: Materials Data on Li2FeP2O7 by Materials Project

description: Li2FeP2O7 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 two LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (2.04 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.05 Å) Li–O bond length. Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.11 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 PO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1714627
title: Materials Data on HoNO4 by Materials Project

description: HoNO4 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one HoNO4 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.59 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one N5+ atom.
DOI: 10.17188/1714628
title: Materials Data on Na2CoO3 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: 10.17188/1714629
title: Materials Data on Ti2CrTe4 by Materials Project

description: Ti2CrTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–Te bond distances ranging from 2.79–2.83 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–Te bond distances ranging from 2.73–2.98 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–Te bond distances ranging from 2.72–2.87 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ti3+ and one Cr2+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two equivalent Cr2+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one Cr2+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1714630
title: Materials Data on TlFe(SO4)2 by Materials Project

description: FeTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Fe–O bond lengths are 2.04 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent FeO6 pentagonal pyramids. There are six shorter (3.05 Å) and six longer (3.44 Å) Tl–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids and edges with three equivalent TlO12 cuboctahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.
DOI: 10.17188/1714632
title: Materials Data on LuCoC by Materials Project

description: LuCoC crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Lu–C bond lengths are 2.44 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.81 Å. C4- is bonded to four equivalent Lu3+ and two equivalent Co1+ atoms to form a mixture of corner and edge-sharing CLu4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714633
title: Materials Data on Cs2As2Pt by Materials Project

description: Cs2PtAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.77 Å) and four longer (3.91 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.61 Å) and four longer (4.08 Å) Cs–As bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pt–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pt4+, and one As3- atom. The As–As bond length is 2.46 Å.
DOI: 10.17188/1714634
title: Materials Data on MgVRu2 by Materials Project

description: MgVRu2 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 eight equivalent Ru atoms. All Mg–Ru bond lengths are 2.64 Å. V is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All V–Ru bond lengths are 2.64 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent V atoms.
DOI: 10.17188/1714635
title: Materials Data on BaZn2Cu2As3 by Materials Project

description: BaCu2Zn2As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.35–3.58 Å. Cu+1.50+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with two equivalent CuAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.54 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent ZnAs4 tetrahedra, corners with six equivalent CuAs4 tetrahedra, edges with two equivalent CuAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.51–2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent Ba2+, two equivalent Cu+1.50+, and three equivalent Zn2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Ba2+, four equivalent Cu+1.50+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1714636
title: Materials Data on Zr4Si3Sb5 by Materials Project

description: Zr4SiSb5(Si)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of two silicon molecules and one Zr4SiSb5 sheet oriented in the (0, 0, 1) direction. In the Zr4SiSb5 sheet, there are two inequivalent Zr+2.75+ sites. In the first Zr+2.75+ site, Zr+2.75+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are four shorter (2.98 Å) and one longer (3.14 Å) Zr–Sb bond lengths. In the second Zr+2.75+ site, Zr+2.75+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.17 Å. Si+1.33+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Si–Sb bond lengths are 2.72 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five Zr+2.75+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five Zr+2.75+ atoms. In the third Sb3- site, Sb3- is bonded to four equivalent Zr+2.75+ and four equivalent Si+1.33+ atoms to form a mixture of distorted face and corner-sharing SbZr4Si4 hexagonal bipyramids.