cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656335
title: Materials Data on EuH2 by Materials Project

description: EuH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.29–2.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Eu2+ atoms to form HEu6 octahedra that share corners with twelve equivalent HEu6 octahedra, corners with twelve equivalent HEu5 trigonal bipyramids, edges with six equivalent HEu6 octahedra, faces with two equivalent HEu6 octahedra, and faces with six equivalent HEu5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second H1- site, H1- is bonded to five equivalent Eu2+ atoms to form HEu5 trigonal bipyramids that share corners with twelve equivalent HEu6 octahedra, corners with eight equivalent HEu5 trigonal bipyramids, edges with six equivalent HEu5 trigonal bipyramids, and faces with six equivalent HEu6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°.
DOI: 10.17188/1656336
title: Materials Data on Li3MnP2 by Materials Project

description: Li3MnP2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent MnP4 tetrahedra, and edges with four equivalent LiP4 tetrahedra. All Li–P bond lengths are 2.56 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with eight LiP4 tetrahedra, corners with eight equivalent MnP4 tetrahedra, and edges with six LiP4 tetrahedra. All Li–P bond lengths are 2.56 Å. In the third Li1+ site, Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with sixteen LiP4 tetrahedra, edges with two equivalent LiP4 tetrahedra, and edges with four equivalent MnP4 tetrahedra. All Li–P bond lengths are 2.31 Å. Mn2+ is bonded to four equivalent P+2.50- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve LiP4 tetrahedra, and edges with six LiP4 tetrahedra. All Mn–P bond lengths are 2.31 Å. P+2.50- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1656338
title: Materials Data on Ho6Ta4Al43 by Materials Project

description: Ho6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ta, and fifteen Al atoms. The Ho–Ho bond length is 3.47 Å. The Ho–Ta bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.
DOI: 10.17188/1656339
title: Materials Data on AlNF4 by Materials Project

description: (AlF4)2N2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ammonia molecule and one AlF4 sheet oriented in the (0, 0, 1) direction. In the AlF4 sheet, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.80 Å) and four longer (1.82 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1656340
title: Materials Data on CaNiBP2H3O10 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: 10.17188/1656341
title: Materials Data on La4GaSi3 by Materials Project

description: La4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.15 Å) and two longer (3.27 Å) La–Si bond lengths. In the second La+2.50+ site, La+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LaSi5 trigonal bipyramids. There are four shorter (3.15 Å) and one longer (3.29 Å) La–Si bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are one shorter (3.31 Å) and two longer (3.33 Å) La–Si bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.31 Å. Ga2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Ga2+ atoms.
DOI: 10.17188/1656342
title: Materials Data on Na2Li2FeO4 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: 10.17188/1656343
title: Materials Data on Ag2H12C3S3(BrN3)2 by Materials Project

description: Ag2C3H12S3(N3Br)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Ag2C3H12S3(N3Br)2 ribbons oriented in the (1, 0, 0) direction. Ag1+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are a spread of Ag–S bond distances ranging from 2.46–3.17 Å. The Ag–Br bond length is 2.73 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one Ag1+ atom.
DOI: 10.17188/1656344
title: Materials Data on Cs2KGdCl6 by Materials Project

description: Cs2KGdCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 4.04 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Gd3+ atom.
DOI: 10.17188/1656345
title: Materials Data on In3Si by Materials Project

description: In3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In+1.33+ is bonded in a see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (3.22 Å) and two longer (3.26 Å) In–Si bond lengths. Si4- is bonded to twelve equivalent In+1.33+ atoms to form a mixture of face and corner-sharing SiIn12 cuboctahedra.
DOI: 10.17188/1656346
title: Materials Data on AgPdAu2 by Materials Project

description: PdAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pd–Au bond lengths are 2.83 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ag atoms. All Au–Ag bond lengths are 2.83 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1656347
title: Materials Data on Rh 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: 10.17188/1656348
title: Materials Data on InAu3 by Materials Project

description: Au3In crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.92 Å) and six longer (3.16 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Au1- and three equivalent In3+ atoms. All Au–In bond lengths are 2.90 Å. In3+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.
DOI: 10.17188/1656349
title: Materials Data on CrClO 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: 10.17188/1656350
title: Materials Data on Na2HgSbF6 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: 10.17188/1656351
title: Materials Data on NaY3 by Materials Project

description: NaY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Y atoms to form NaY12 cuboctahedra that share corners with four equivalent NaY12 cuboctahedra, edges with eight equivalent NaY12 cuboctahedra, edges with sixteen equivalent YNa4Y8 cuboctahedra, faces with four equivalent NaY12 cuboctahedra, and faces with eight equivalent YNa4Y8 cuboctahedra. There are four shorter (3.44 Å) and eight longer (3.67 Å) Na–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Na and eight Y atoms to form YNa4Y8 cuboctahedra that share corners with twelve equivalent YNa4Y8 cuboctahedra, edges with eight equivalent NaY12 cuboctahedra, edges with eight equivalent YNa4Y8 cuboctahedra, faces with four equivalent NaY12 cuboctahedra, and faces with ten equivalent YNa4Y8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Y atoms.
DOI: 10.17188/1656352
title: Materials Data on MoH(ClO)2 by Materials Project

description: MoH(OCl)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two MoH(OCl)2 ribbons oriented in the (1, 0, 0) direction. Mo5+ is bonded in a 5-coordinate geometry to one H1+, three O2-, and two equivalent Cl1- atoms. The Mo–H bond length is 2.47 Å. There are a spread of Mo–O bond distances ranging from 1.70–2.10 Å. Both Mo–Cl bond lengths are 2.32 Å. H1+ is bonded in a single-bond geometry to one Mo5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo5+ atoms. Cl1- is bonded in a single-bond geometry to one Mo5+ atom.
DOI: 10.17188/1656353
title: Materials Data on Li3MnCoO5 by Materials Project

description: Li3MnCoO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.15 Å) and two longer (2.28 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.18 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with three equivalent OLi4Co2 octahedra and edges with nine OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn3+, and one Co4+ atom.
DOI: 10.17188/1656354
title: Materials Data on Ca3In2(GeO4)3 by Materials Project

description: Ca3In2(GeO4)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 (2.44 Å) and four longer (2.57 Å) Ca–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All In–O bond lengths are 2.18 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1656355
title: Materials Data on AlGaNi2 by Materials Project

description: Ni2GaAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Al atoms. All Ni–Ga bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1656357
title: Materials Data on Al2P3H12(NO4)3 by Materials Project

description: Al2P3H12(NO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.02 Å) and two longer (1.06 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1656358
title: Materials Data on Cs4GeTe6 by Materials Project

description: Cs4GeTe6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.85–4.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to eight Te1- atoms to form distorted CsTe8 hexagonal bipyramids that share corners with two equivalent CsTe8 hexagonal bipyramids, corners with two equivalent GeTe4 tetrahedra, an edgeedge with one CsTe8 hexagonal bipyramid, and an edgeedge with one GeTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.97–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.46 Å. Ge2+ is bonded to four Te1- atoms to form GeTe4 tetrahedra that share corners with two equivalent CsTe8 hexagonal bipyramids and an edgeedge with one CsTe8 hexagonal bipyramid. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to four Cs1+, one Ge2+, and one Te1- atom. The Te–Te bond length is 2.80 Å. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six Cs1+ and two Te1- atoms. There are one shorter (2.78 Å) and one longer (3.71 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 7-coordinate geometry to five Cs1+ and two Te1- atoms. The Te–Te bond length is 3.60 Å. In the fourth Te1- site, Te1- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge2+ atom. In the fifth Te1- site, Te1- is bonded in a 1-coordinate geometry to six Cs1+, one Ge2+, and one Te1- atom. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to four Cs1+, one Ge2+, and one Te1- atom.