cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206938
title: Materials Data on Dy2Al3Si2 by Materials Project

description: Dy2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Dy–Al bond distances ranging from 3.02–3.25 Å. There are a spread of Dy–Si bond distances ranging from 2.89–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Dy and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Dy and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy, three Al, and one Si atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1206939
title: Materials Data on BaNbS3 by Materials Project

description: BaNbS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent NbS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent NbS6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ba–S bond lengths are 3.48 Å. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. All Nb–S bond lengths are 2.51 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1206940
title: Materials Data on Y(CoB)2 by Materials Project

description: YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1206941
title: Materials Data on Sr2H5Rh by Materials Project

description: Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids.
DOI: 10.17188/1206942
title: Materials Data on UTeO5 by Materials Project

description: UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Te4+ atom.
DOI: 10.17188/1206943
title: Materials Data on MnIn2O4 by Materials Project

description: MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OMnIn3 trigonal pyramids.
DOI: 10.17188/1206944
title: Materials Data on NbO2F by Materials Project

description: NbO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There is two shorter (1.95 Å) and two longer (1.96 Å) Nb–O bond length. Both Nb–F bond lengths are 2.09 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1206945
title: Materials Data on NbBi3O7 by Materials Project

description: Bi3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.48 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent ONbBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONbBi3 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1206946
title: Materials Data on ZrSO by Materials Project

description: ZrOS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Zr4+ is bonded in a 3-coordinate geometry to four equivalent S2- and three equivalent O2- atoms. There are one shorter (2.60 Å) and three longer (2.76 Å) Zr–S bond lengths. All Zr–O bond lengths are 2.11 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and seven equivalent O2- atoms. There are a spread of S–O bond distances ranging from 2.99–3.25 Å. O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ and seven equivalent S2- atoms.
DOI: 10.17188/1206947
title: Materials Data on Sm(SbTe2)2 by Materials Project

description: Sm(SbTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.20 Å) and four longer (3.50 Å) Sm–Te bond lengths. Sb3+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing SbTe6 pentagonal pyramids. There are a spread of Sb–Te bond distances ranging from 3.02–3.29 Å. Te2- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three equivalent Sb3+ atoms.
DOI: 10.17188/1206950
title: Materials Data on AlO3 by Materials Project

description: AlO3 is alpha Rhenium trioxide-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al is bonded to six equivalent O atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Al–O bond lengths are 1.86 Å. O is bonded in a linear geometry to two equivalent Al atoms.
DOI: 10.17188/1206951
title: Materials Data on LiErSe2 by Materials Project

description: LiErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent ErSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.83 Å) and two longer (2.93 Å) Li–Se bond lengths. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Er–Se bond lengths are 2.83 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1206952
title: Materials Data on NdOF by Materials Project

description: NdOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Nd–O bond lengths are 2.45 Å. All Nd–F bond lengths are 2.45 Å. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with twelve equivalent ONd4 tetrahedra, and edges with six equivalent FNd4 tetrahedra. F1- is bonded to four equivalent Nd3+ atoms to form FNd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with twelve equivalent FNd4 tetrahedra, and edges with six equivalent ONd4 tetrahedra.
DOI: 10.17188/1206959
title: Materials Data on NaBF4 by Materials Project

description: NaBF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.62 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1206960
title: Materials Data on BiTe3 by Materials Project

description: BiTe3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Bi5+ is bonded to six Te+1.67- atoms to form edge-sharing BiTe6 octahedra. There are three shorter (3.18 Å) and three longer (3.22 Å) Bi–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are three shorter (3.27 Å) and three longer (3.30 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 6-coordinate geometry to three equivalent Bi5+ and three equivalent Te+1.67- atoms. In the third Te+1.67- site, Te+1.67- is bonded to three equivalent Bi5+ and three equivalent Te+1.67- atoms to form distorted edge-sharing TeBi3Te3 octahedra.
DOI: 10.17188/1206961
title: Materials Data on MgCuSb by Materials Project

description: MgCuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form distorted MgSb6 octahedra that share corners with six equivalent MgSb6 octahedra, corners with twelve equivalent CuSb4 tetrahedra, edges with twelve equivalent MgSb6 octahedra, and faces with four equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 3.12 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent MgSb6 octahedra, corners with twelve equivalent CuSb4 tetrahedra, and faces with four equivalent MgSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mg2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1206962
title: Materials Data on PHN2 by Materials Project

description: PN2H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.68 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.68 Å) P–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1206963
title: Materials Data on SrGd2O4 by Materials Project

description: SrGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.97 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Gd–O bond distances ranging from 2.25–2.43 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Gd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OSr2Gd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms.
DOI: 10.17188/1206964
title: Materials Data on Ga2NiO4 by Materials Project

description: NiGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Ni–O bond lengths. 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 six equivalent NiO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three Ga3+ atoms.
DOI: 10.17188/1206965
title: Materials Data on LiPN2 by Materials Project

description: LiPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Li–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. All P–N bond lengths are 1.65 Å. N3- is bonded to two equivalent Li1+ and two equivalent P5+ atoms to form distorted corner-sharing NLi2P2 trigonal pyramids.
DOI: 10.17188/1206966
title: Materials Data on Na2SO3 by Materials Project

description: Na2SO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted water-like geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.00 Å. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Na–O bond lengths. S4+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.64 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to four Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S4+ atom.
DOI: 10.17188/1206967
title: Materials Data on Sm2Hf2O7 by Materials Project

description: Sm2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.57 Å) Sm–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Hf–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1206968
title: Materials Data on Sb2Te2Se by Materials Project

description: Sb2SeTe2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sb2SeTe2 sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of corner and edge-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.04 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. Se2- is bonded to six equivalent Sb3+ atoms to form edge-sharing SeSb6 octahedra.
DOI: 10.17188/1206969
title: Materials Data on ErInPt by Materials Project

description: ErPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.10 Å) Er–Pt bond lengths. There are two shorter (3.19 Å) and four longer (3.33 Å) Er–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Pt–In bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Pt–In bond lengths are 2.87 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Pt atoms.
DOI: 10.17188/1206970
title: Materials Data on Pr5AgSe8 by Materials Project

description: Pr5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.99 Å) and four longer (3.21 Å) Pr–Se bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.95 Å) and four longer (3.36 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom.
DOI: 10.17188/1206971
title: Materials Data on Al5CuS8 by Materials Project

description: CuAl5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.29 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.36 Å) and three longer (2.50 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra.