cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705581
title: Materials Data on Mg64Si31Bi by Materials Project

description: Mg64Si31Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with sixteen MgSi3Bi tetrahedra and edges with six MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.77 Å. In the fourth Mg site, Mg is bonded to three equivalent Si and one Bi atom to form MgSi3Bi tetrahedra that share corners with sixteen MgSi4 tetrahedra and edges with six MgSi3Bi tetrahedra. All Mg–Si bond lengths are 2.71 Å. The Mg–Bi bond length is 2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1705582
title: Materials Data on La4FeSe6O 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: 10.17188/1705583
title: Materials Data on Sr4Se3S by Materials Project

description: Sr4Se3S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SrSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. In the second Sr2+ site, Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing SrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. All Sr–S bond lengths are 3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SSr6 octahedra, and edges with nine SeSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing SeSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six equivalent Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SeSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1705584
title: Materials Data on Ca5(GeN3)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: 10.17188/1705585
title: Materials Data on BaLaTiFeO6 by Materials Project

description: BaLa(FeTi)O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.83 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. All La–O bond lengths are 2.83 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Fe3+ atom.
DOI: 10.17188/1705586
title: Materials Data on AgP(OF)2 by Materials Project

description: AgP(OF)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO2F2 tetrahedra, corners with three AgO5 trigonal bipyramids, and edges with three AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.32–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO2F2 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and edges with three AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.39–2.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with five AgO5 trigonal bipyramids. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with four equivalent AgO5 trigonal bipyramids. Both P–O bond lengths are 1.50 Å. Both P–F bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with six AgO5 trigonal bipyramids. Both P–O bond lengths are 1.50 Å. Both P–F bond lengths are 1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1705587
title: Materials Data on Li3V3P8O29 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: 10.17188/1705588
title: Materials Data on Rb2Cu2I4O by Materials Project

description: Rb2Cu2OI4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Rb–O bond length is 2.77 Å. There are a spread of Rb–I bond distances ranging from 3.70–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Rb–O bond length is 2.78 Å. There are a spread of Rb–I bond distances ranging from 3.66–3.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.51–3.78 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 7-coordinate geometry to four Rb1+, two Cu2+, and one O2- atom.
DOI: 10.17188/1705590
title: Materials Data on CoCu3HgSe4 by Materials Project

description: CoCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.29 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.78 Å. Se2- is bonded to one Co2+, three equivalent Cu+1.33+, and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCoCu3Hg trigonal bipyramids.
DOI: 10.17188/1705592
title: Materials Data on Na2TlAgF6 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: 10.17188/1705593
title: Materials Data on LiMnAsO5 by Materials Project

description: LiMnAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn4+, and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one As5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Mn4+, and one As5+ atom to form a mixture of distorted corner and edge-sharing OLi2MnAs tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn4+ atoms.
DOI: 10.17188/1705595
title: Materials Data on CaLaGaCuO5 by Materials Project

description: CaLaCuGaO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.98 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.83–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one La3+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OCa2La2Cu2 octahedra that share corners with two equivalent OCa2La2Cu2 octahedra, corners with four OLa2Ga2 tetrahedra, and edges with two equivalent OCa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Ga3+ atoms to form distorted OLa2Ga2 tetrahedra that share corners with four equivalent OCa2La2Cu2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four equivalent OCa2La2Cu2 octahedra and corners with two equivalent OLa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–75°.
DOI: 10.17188/1705596
title: Materials Data on Ca2Nd3Si3O13 by Materials Project

description: Ca2Nd3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. Nd is bonded to seven O atoms to form distorted NdO7 pentagonal bipyramids that share corners with six equivalent NdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Nd, and one Si atom.
DOI: 10.17188/1705597
title: Materials Data on Fe6OF11 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: 10.17188/1705599
title: Materials Data on LaAgAs2 by Materials Project

description: LaAgAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of La–As bond distances ranging from 3.12–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of La–As bond distances ranging from 3.09–3.30 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.97 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.97 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–As bond lengths are 2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–As bond lengths are 2.80 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ag–Ag bond lengths. All Ag–As bond lengths are 2.80 Å. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four La3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four La3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As2- atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) As–As bond lengths.
DOI: 10.17188/1705604
title: Materials Data on SiO2 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: 10.17188/1705605
title: Materials Data on H4I3NO9 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: 10.17188/1705606
title: Materials Data on S6N5O4 by Materials Project

description: N2N3S6O4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two N3S6O4 ribbons oriented in the (1, 0, 0) direction. In each N3S6O4 ribbon, there are three inequivalent N+2.40+ sites. In the first N+2.40+ site, N+2.40+ is bonded in a bent 150 degrees geometry to two S+0.67- atoms. There is one shorter (1.50 Å) and one longer (2.03 Å) N–S bond length. In the second N+2.40+ site, N+2.40+ is bonded in a distorted bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.59 Å) and one longer (1.67 Å) N–S bond length. In the third N+2.40+ site, N+2.40+ is bonded in a water-like geometry to two S+0.67- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two S+0.67- and two equivalent O2- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. There are one shorter (3.09 Å) and one longer (3.40 Å) S–O bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one N+2.40+ and one S+0.67- atom. In the third S+0.67- site, S+0.67- is bonded in a bent 120 degrees geometry to two N+2.40+ atoms. In the fourth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one N+2.40+, one S+0.67-, and one O2- atom. The S–O bond length is 2.54 Å. In the fifth S+0.67- site, S+0.67- is bonded in a distorted trigonal non-coplanar geometry to one N+2.40+ and two O2- atoms. There is one shorter (1.46 Å) and one longer (1.50 Å) S–O bond length. In the sixth S+0.67- site, S+0.67- is bonded in a trigonal non-coplanar geometry to one N+2.40+ and two O2- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three S+0.67- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two S+0.67- atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom.
DOI: 10.17188/1705607
title: Materials Data on K2NaScI6 by Materials Project

description: K2NaScI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent ScI6 octahedra. All K–I bond lengths are 4.26 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.13 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.89 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Sc3+ atom.