cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189893
title: Materials Data on Rb2NaRhF6 by Materials Project

description: Rb2NaRhF6 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 RhF6 octahedra. All Rb–F bond lengths are 3.07 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.31 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 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 Rh–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Rh3+ atom.
DOI: 10.17188/1189894
title: Materials Data on K2NaRhF6 by Materials Project

description: K2NaRhF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent RhF6 octahedra. All K–F bond lengths are 3.01 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.25 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Rh3+ atom.
DOI: 10.17188/1189904
title: Materials Data on CdAu by Materials Project

description: AuCd is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Au is bonded in a 8-coordinate geometry to eight equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.97–3.03 Å. Cd is bonded in a 8-coordinate geometry to eight equivalent Au atoms.
DOI: 10.17188/1189905
title: Materials Data on Al2Cd3(SiO4)3 by Materials Project

description: Cd3Al2(SiO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.53 Å) Cd–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.93 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1189906
title: Materials Data on Sr3Al2(SiO4)3 by Materials Project

description: Sr3Al2(SiO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.64 Å) Sr–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.98 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1189907
title: Materials Data on Ba3Al2(SiO4)3 by Materials Project

description: Ba3Al2(SiO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.56 Å) and four longer (2.80 Å) Ba–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 2.03 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1189908
title: Materials Data on TbGe by Materials Project

description: TbGe1 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to seven equivalent Ge atoms. There are five shorter (2.99 Å) and two longer (3.24 Å) Tb–Ge bond lengths. Ge is bonded in a 5-coordinate geometry to seven equivalent Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.
DOI: 10.17188/1189909
title: Materials Data on Ca3Ga2(SiO4)3 by Materials Project

description: Ca3Ga2Si3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.52 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ga–O bond lengths are 2.02 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1189910
title: Materials Data on Ca3In2(SiO4)3 by Materials Project

description: Ca3In2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Ca–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All In–O bond lengths are 2.18 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one Si4+ atom.
DOI: 10.17188/1189911
title: Materials Data on KMg(PO3)3 by Materials Project

description: KMg(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.83 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1189912
title: Materials Data on MnTe by Materials Project

description: MnTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Te bond lengths are 2.88 Å. Te2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing TeMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189914
title: Materials Data on Na2TiZn2GeO7 by Materials Project

description: Na2TiZn2GeO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one GeO4 tetrahedra, corners with seven ZnO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, one Ti4+, and two equivalent Zn2+ atoms to form distorted ONaTiZn2 trigonal pyramids that share a cornercorner with one ONa2ZnGe tetrahedra and corners with three ONaTiZnGe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+, one Zn2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form corner-sharing ONa2ZnGe tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+, one Ti4+, one Zn2+, and one Ge4+ atom to form distorted ONaTiZnGe trigonal pyramids that share corners with three equivalent ONa2ZnGe tetrahedra and a cornercorner with one ONaTiZn2 trigonal pyramid.
DOI: 10.17188/1189916
title: Materials Data on CsAlO2 by Materials Project

description: CsAlO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Cs–O bond lengths are 3.40 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. O2- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1189917
title: Materials Data on Rh3Se8 by Materials Project

description: Rh3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to three equivalent Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.51 Å.
DOI: 10.17188/1189918
title: Materials Data on RbAlO2 by Materials Project

description: RbAlO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.36 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1189919
title: Materials Data on MgHg by Materials Project

description: MgHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Mg–Hg bond lengths are 3.03 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1189921
title: Materials Data on K2FeNi(CN)6 by Materials Project

description: (K)2FeNi(CN)6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four iron molecules, eight potassium molecules, and four Ni(CN)6 clusters. In each Ni(CN)6 cluster, Ni2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ni–N bond lengths are 2.04 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to one Ni2+ and one C+1.83+ atom.
DOI: 10.17188/1189924
title: Materials Data on AlAgSe2 by Materials Project

description: AgAlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent AlSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Al3+ atoms to form corner-sharing SeAl2Ag2 tetrahedra.
DOI: 10.17188/1189925
title: Materials Data on AlAgTe2 by Materials Project

description: AgAlTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight equivalent AlTe4 tetrahedra. All Ag–Te bond lengths are 2.82 Å. Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent AlTe4 tetrahedra and corners with eight equivalent AgTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Ag1+ and two equivalent Al3+ atoms to form corner-sharing TeAl2Ag2 tetrahedra.
DOI: 10.17188/1189926
title: Materials Data on TbOF by Materials Project

description: TbOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Tb–O bond lengths are 2.29 Å. There are three shorter (2.46 Å) and one longer (2.48 Å) Tb–F bond lengths. O2- is bonded to four equivalent Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with six equivalent OTb4 tetrahedra, corners with ten equivalent FTb4 tetrahedra, edges with three equivalent OTb4 tetrahedra, and edges with three equivalent FTb4 tetrahedra. F1- is bonded to four equivalent Tb3+ atoms to form distorted FTb4 tetrahedra that share corners with six equivalent FTb4 tetrahedra, corners with ten equivalent OTb4 tetrahedra, edges with three equivalent OTb4 tetrahedra, and edges with three equivalent FTb4 tetrahedra.
DOI: 10.17188/1189928
title: Materials Data on ZnAgF3 by Materials Project

description: AgZnF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, and faces with eight equivalent ZnF6 octahedra. All Ag–F bond lengths are 2.88 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–F bond lengths are 2.04 Å. F1- is bonded in a distorted linear geometry to four equivalent Ag1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1189929
title: Materials Data on Yb by Materials Project

description: Yb is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Yb atoms to form a mixture of face, edge, and corner-sharing YbYb12 cuboctahedra. There are six shorter (3.85 Å) and six longer (3.89 Å) Yb–Yb bond lengths.
DOI: 10.17188/1189931
title: Materials Data on DyN by Materials Project

description: DyN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing DyN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–N bond lengths are 2.46 Å. N3- is bonded to six equivalent Dy3+ atoms to form a mixture of edge and corner-sharing NDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189932
title: Materials Data on Cd(RhO2)2 by Materials Project

description: CdRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.22 Å. O2- is bonded to three equivalent Rh3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing OCdRh3 tetrahedra.
DOI: 10.17188/1189933
title: Materials Data on AlTlO2 by Materials Project

description: TlAlO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Tl–O bond lengths are 3.35 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. O2- is bonded in a linear geometry to six equivalent Tl1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1189934
title: Materials Data on NpF3 by Materials Project

description: NpF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are five shorter (2.40 Å) and six longer (2.70 Å) Np–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Np3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Np3+ atoms.
DOI: 10.17188/1189935
title: Materials Data on TaS2 by Materials Project

description: TaS2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1189936
title: Materials Data on PdF3 by Materials Project

description: PdF3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six F atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are three shorter (1.99 Å) and three longer (2.04 Å) Pd–F bond lengths. In the second Pd site, Pd is bonded to six equivalent F atoms to form distorted corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Pd–F bond lengths are 2.10 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Pd atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Pd atoms.
DOI: 10.17188/1189948
title: Materials Data on Rb2PdF6 by Materials Project

description: Rb2PdF6 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, and faces with four equivalent PdF6 octahedra. All Rb–F bond lengths are 3.11 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Pd–F bond lengths are 1.95 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.
DOI: 10.17188/1189949
title: Materials Data on TlCuS2 by Materials Project

description: CuTlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent TlS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Tl3+ is bonded to four equivalent S2- atoms to form TlS4 tetrahedra that share corners with four equivalent TlS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Tl–S bond lengths are 2.64 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Tl3+ atoms to form corner-sharing STl2Cu2 tetrahedra.
DOI: 10.17188/1189950
title: Materials Data on TlCuSe2 by Materials Project

description: CuTlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Tl3+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.76 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Tl3+ atoms to form corner-sharing SeTl2Cu2 tetrahedra.