cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713881
title: Materials Data on Zr6FeI14 by Materials Project

description: Zr6I14Fe crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14Fe sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Fe2+ and five I1- atoms to form distorted ZrFeI5 octahedra that share corners with two equivalent ZrFeI5 octahedra, edges with two equivalent ZrFeI5 octahedra, and edges with two equivalent ZrFeI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–Fe bond length is 2.54 Å. There are a spread of Zr–I bond distances ranging from 2.90–3.18 Å. In the second Zr2+ site, Zr2+ is bonded to one Fe2+ and four I1- atoms to form distorted ZrFeI4 square pyramids that share a cornercorner with one ZrFeI4 square pyramid and edges with four equivalent ZrFeI5 octahedra. The Zr–Fe bond length is 2.45 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Zr–I bond lengths. Fe2+ is bonded in a distorted octahedral geometry to six Zr2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr2+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr2+ atoms.
DOI: 10.17188/1713882
title: Materials Data on NaTbP2H2CO7 by Materials Project

description: NaTbCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.55 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Tb3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom.
DOI: 10.17188/1713884
title: Materials Data on Ce2MgSe4 by Materials Project

description: MgCe2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four CeSe6 octahedra, edges with four CeSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.64 Å) and four longer (2.77 Å) Mg–Se bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with three equivalent CeSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six CeSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ce–Se bond distances ranging from 2.91–3.01 Å. In the second Ce3+ site, Ce3+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with three equivalent CeSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four CeSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ce–Se bond distances ranging from 2.86–3.06 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SeCe2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Ce3+ atoms to form SeCe3Mg2 square pyramids that share corners with two equivalent SeCe2Mg3 square pyramids and edges with five SeCe3Mg2 square pyramids.
DOI: 10.17188/1713885
title: Materials Data on Sb2Br9 by Materials Project

description: Sb2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2Br9 sheet oriented in the (0, 0, 1) direction. Sb+1.50+ is bonded to six Br+0.33- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–Br bond distances ranging from 2.52–2.86 Å. There are four inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the second Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the third Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom.
DOI: 10.17188/1713886
title: Materials Data on Li2Co4O3F8 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: 10.17188/1713887
title: Materials Data on LiNiO2 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: 10.17188/1713888
title: Materials Data on NdInNi2 by Materials Project

description: NdNi2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to seven Ni and six equivalent In atoms. There are a spread of Nd–Ni bond distances ranging from 2.73–3.12 Å. There are four shorter (3.33 Å) and two longer (3.40 Å) Nd–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing NiNd4In2Ni6 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent In atoms. Both Ni–In bond lengths are 2.66 Å. In is bonded in a 12-coordinate geometry to six equivalent Nd and four Ni atoms.
DOI: 10.17188/1713889
title: Materials Data on CuC8(NCl2)2 by Materials Project

description: CuC7N2Cl3CCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four chloromethane molecules and four CuC7N2Cl3 clusters. In each CuC7N2Cl3 cluster, Cu2+ is bonded in a trigonal pyramidal geometry to one N3- and three Cl1- atoms. The Cu–N bond length is 2.63 Å. There are two shorter (2.14 Å) and one longer (2.28 Å) Cu–Cl bond lengths. There are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.48 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the fifth C1+ site, C1+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.53 Å. The C–Cl bond length is 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Cu2+ and three C1+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four C1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent C1+ atoms.
DOI: 10.17188/1713890
title: Materials Data on Zr2Sb2Pb4O13 by Materials Project

description: Zr2Pb4Sb2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.76 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent ZrO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, two Pb2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, two Pb2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.
DOI: 10.17188/1713891
title: Materials Data on Li3MnV4O12 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: 10.17188/1713892
title: Materials Data on Ba2NiN2 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: 10.17188/1713893
title: Materials Data on FeAgO3 by Materials Project

description: FeAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.93 Å. Ag3+ is bonded to twelve equivalent O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ag–O bond lengths are 2.73 Å. O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four equivalent Ag3+ atoms.
DOI: 10.17188/1713894
title: Materials Data on KZn2BCl2O3 by Materials Project

description: KZn2BO3Cl2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent ZnClO3 tetrahedra and edges with six equivalent KCl6 octahedra. All K–Cl bond lengths are 3.26 Å. Zn2+ is bonded to three equivalent O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent KCl6 octahedra and corners with three equivalent ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zn–O bond lengths are 1.97 Å. The Zn–Cl bond length is 2.28 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. Cl1- is bonded to three equivalent K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK3Zn tetrahedra.
DOI: 10.17188/1713895
title: Materials Data on ZnCr2(PO5)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: 10.17188/1713896
title: Materials Data on Li2Co(Si2O5)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: 10.17188/1713897
title: Materials Data on Ti2CN by Materials Project

description: Ti2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.15 Å. C4- is bonded to six equivalent Ti+3.50+ atoms to form CTi6 octahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six equivalent Ti+3.50+ atoms to form NTi6 octahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1713898
title: Materials Data on Eu3Sb by Materials Project

description: Eu3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a distorted see-saw-like geometry to four equivalent Sb atoms. There are two shorter (3.50 Å) and two longer (3.62 Å) Eu–Sb bond lengths. Sb is bonded to twelve equivalent Eu atoms to form a mixture of face and corner-sharing SbEu12 cuboctahedra.
DOI: 10.17188/1713899
title: Materials Data on PrC2ClO7 by Materials Project

description: PrC2O7Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PrC2O7Cl sheets oriented in the (0, 1, 0) direction. Pr is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Pr–O bond distances ranging from 2.35–2.93 Å. The Pr–Cl bond length is 2.81 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pr atom. In the second O site, O is bonded in a single-bond geometry to one Pr atom. In the third O site, O is bonded in a single-bond geometry to one Pr atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Pr and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr and one C atom. Cl is bonded in a distorted single-bond geometry to one Pr atom.
DOI: 10.17188/1713900
title: Materials Data on Zr8AgPd3 by Materials Project

description: (Zr2Pd)3AgZr2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one AgZr2 sheet oriented in the (0, 0, 1) direction and three Zr2Pd sheets oriented in the (0, 0, 1) direction. In the AgZr2 sheet, Zr is bonded in a 8-coordinate geometry to four equivalent Ag atoms. All Zr–Ag bond lengths are 3.02 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In each Zr2Pd sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Zr–Pd bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Zr–Pd bond lengths are 2.90 Å. Pd is bonded in a body-centered cubic geometry to eight Zr atoms.
DOI: 10.17188/1713901
title: Materials Data on KCl3 by Materials Project

description: KClCl2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and two KCl sheets oriented in the (0, 0, 1) direction. In each KCl sheet, K is bonded in a square co-planar geometry to four equivalent Cl atoms. All K–Cl bond lengths are 2.90 Å. Cl is bonded in a square co-planar geometry to four equivalent K atoms.
DOI: 10.17188/1713902
title: Materials Data on MgTi(BiO3)2 by Materials Project

description: MgTi(BiO3)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (2.05 Å) and three longer (2.20 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.55 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Ti4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, one Ti4+, and two Bi3+ atoms.
DOI: 10.17188/1713903
title: Materials Data on BaNp(PO4)2 by Materials Project

description: BaNp(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. Np4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.31–2.49 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Np4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Np4+, and one P5+ atom.
DOI: 10.17188/1713904
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.46–3.53 Å. Mg is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.17 Å.
DOI: 10.17188/1713905
title: Materials Data on Mg(PbN)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: 10.17188/1713906
title: Materials Data on Cs2NaInI6 by Materials Project

description: Cs2NaInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.34 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.19 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In3+ atom.