cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189815
title: Materials Data on SnPS3 by Materials Project

description: SnPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.19 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.
DOI: 10.17188/1189816
title: Materials Data on Cs2NaYF6 by Materials Project

description: Cs2NaYF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent YF6 octahedra. All Cs–F bond lengths are 3.25 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.40 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.20 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom.
DOI: 10.17188/1189817
title: Materials Data on Rb2NaYF6 by Materials Project

description: Rb2NaYF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent YF6 octahedra. All Rb–F bond lengths are 3.19 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.19 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Y3+ atom.
DOI: 10.17188/1189818
title: Materials Data on Ba2SmReO6 by Materials Project

description: Ba2SmReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 BaO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.03 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.30 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Re5+ atom.
DOI: 10.17188/1189820
title: Materials Data on Ba2TbReO6 by Materials Project

description: Ba2TbReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 BaO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.01 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.26 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb3+, and one Re5+ atom.
DOI: 10.17188/1189821
title: Materials Data on Ba2DyReO6 by Materials Project

description: Ba2DyReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 BaO12 cuboctahedra, faces with four equivalent DyO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.00 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.25 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Re5+ atom.
DOI: 10.17188/1189822
title: Materials Data on Ba2HoReO6 by Materials Project

description: Ba2HoReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 BaO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.99 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.23 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Re5+ atom.
DOI: 10.17188/1189823
title: Materials Data on Ba2TmReO6 by Materials Project

description: Ba2TmReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 BaO12 cuboctahedra, faces with four equivalent TmO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.98 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.21 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tm3+, and one Re5+ atom.
DOI: 10.17188/1189824
title: Materials Data on Ba2YbReO6 by Materials Project

description: Ba2YbReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.98 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.27 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Re5+ atom.
DOI: 10.17188/1189825
title: Materials Data on Sr2GdReO6 by Materials Project

description: Sr2GdReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.98 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.24 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Gd3+, and one Re5+ atom.
DOI: 10.17188/1189826
title: Materials Data on Sr2TbReO6 by Materials Project

description: Sr2TbReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.96 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.22 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Tb3+, and one Re5+ atom.
DOI: 10.17188/1189827
title: Materials Data on Sr2DyReO6 by Materials Project

description: Sr2DyReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent DyO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.95 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.21 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Dy3+, and one Re5+ atom.
DOI: 10.17188/1189828
title: Materials Data on Sr2ErReO6 by Materials Project

description: Sr2ErReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.94 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.18 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Er3+, and one Re5+ atom.
DOI: 10.17188/1189830
title: Materials Data on Sr2TmReO6 by Materials Project

description: Sr2TmReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TmO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.93 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.17 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Tm3+, and one Re5+ atom.
DOI: 10.17188/1189831
title: Materials Data on YbSr2ReO6 by Materials Project

description: Sr2YbReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.93 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.22 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Yb3+, and one Re5+ atom.
DOI: 10.17188/1189832
title: Materials Data on Li3AlN2 by Materials Project

description: Li3AlN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, edges with two equivalent AlN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.18 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.94 Å) Al–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Al3+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to six equivalent Li1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1189833
title: Materials Data on Rb2ZrF6 by Materials Project

description: Rb2ZrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent ZrF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–F bond distances ranging from 2.96–3.27 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Zr–F bond lengths are 2.05 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Zr4+ atom.
DOI: 10.17188/1189834
title: Materials Data on Rb2HfF6 by Materials Project

description: Rb2HfF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent HfF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent HfF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Rb–F bond distances ranging from 2.97–3.27 Å. Hf4+ is bonded to six equivalent F1- atoms to form HfF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Hf–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Hf4+ atom.
DOI: 10.17188/1189835
title: Materials Data on Cs2HfF6 by Materials Project

description: Cs2HfF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.40 Å. Hf4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Hf–F bond lengths are 2.02 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Hf4+ atom.
DOI: 10.17188/1189836
title: Materials Data on Cd(GaTe2)2 by Materials Project

description: CdGa2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.
DOI: 10.17188/1189837
title: Materials Data on VRu by Materials Project

description: RuV is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All V–Ru bond lengths are 2.61 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent V atoms.
DOI: 10.17188/1189838
title: Materials Data on Rb2GeF6 by Materials Project

description: Rb2GeF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent GeF6 octahedra, faces with eight RbF12 cuboctahedra, and faces with three equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Rb–F bond distances ranging from 3.06–3.29 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent GeF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.11 Å. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with three equivalent RbF12 cuboctahedra and faces with seven RbF12 cuboctahedra. All Ge–F bond lengths are 1.84 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom.
DOI: 10.17188/1189839
title: Materials Data on SmSi2 by Materials Project

description: SmSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing SmSi12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.16 Å) Sm–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths.