cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1188292
title: Materials Data on Sn by Materials Project

description: Sn is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sn is bonded to four equivalent Sn atoms to form corner-sharing SnSn4 tetrahedra. All Sn–Sn bond lengths are 2.88 Å.
DOI: 10.17188/1188293
title: Materials Data on SnS2 by Materials Project

description: SnS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SnS2 sheet oriented in the (0, 0, 1) direction. Sn4+ is bonded to six equivalent S2- atoms to form edge-sharing SnS6 octahedra. All Sn–S bond lengths are 2.60 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1188294
title: Materials Data on BaCuSb by Materials Project

description: BaCuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ba–Sb bond lengths are 3.59 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.67 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1188295
title: Materials Data on YbCuSb by Materials Project

description: YbCuSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (3.11 Å) and three longer (3.29 Å) Yb–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are three shorter (2.68 Å) and one longer (3.07 Å) Cu–Sb bond lengths. Sb3- is bonded in a 10-coordinate geometry to six equivalent Yb2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1188296
title: Materials Data on KSbS2 by Materials Project

description: KSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (3.27 Å) and four longer (3.28 Å) K–S bond lengths. Sb3+ is bonded in a see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.46 Å) and two longer (2.79 Å) Sb–S bond lengths. S2- is bonded to three equivalent K1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SK3Sb2 square pyramids.
DOI: 10.17188/1188297
title: Materials Data on Dy2Fe2Si2C by Materials Project

description: Dy2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Dy–Si bond distances ranging from 2.99–3.04 Å. Both Dy–C bond lengths are 2.57 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Dy3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Dy3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CDy4Fe2 octahedra.
DOI: 10.17188/1188298
title: Materials Data on Ho2HgO4 by Materials Project

description: Ho2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted edge-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.23–2.53 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.58 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.79 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with four equivalent OHo4Hg2 octahedra, corners with eight OHo3Hg tetrahedra, edges with two equivalent OHo4Hg2 octahedra, and edges with four OHo3Hg tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. In the second O2- site, O2- is bonded to four Ho3+ and two equivalent Hg2+ atoms to form distorted OHo4Hg2 octahedra that share corners with eight OHo3Hg tetrahedra, edges with four equivalent OHo4Hg2 octahedra, and edges with seven OHo3Hg tetrahedra. In the third O2- site, O2- is bonded to three equivalent Ho3+ and one Hg2+ atom to form distorted OHo3Hg tetrahedra that share a cornercorner with one OHo4Hg2 octahedra, corners with ten OHo3Hg tetrahedra, edges with two equivalent OHo4Hg2 octahedra, and edges with three OHo3Hg tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the fourth O2- site, O2- is bonded to three Ho3+ and one Hg2+ atom to form distorted OHo3Hg tetrahedra that share corners with three equivalent OHo4Hg2 octahedra, corners with eight OHo3Hg tetrahedra, edges with three equivalent OHo4Hg2 octahedra, and edges with two equivalent OHo4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°.
DOI: 10.17188/1188299
title: Materials Data on Sm(BO2)3 by Materials Project

description: SmB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.85 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.49 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one B3+ atom.
DOI: 10.5281/zenodo.3755699
title: IODP Expedition 362 Navigation

description: Operational navigation data were measured using Trimble GPS systems and saved as navigational data files including configuration, data, logs, pictures, vehicle, and waypoints. Site Fix summary data and plots are presented in Microsoft Excel. Data are presented by expedition.
DOI: 10.5517/ccdc.csd.cc20vsl8
title: CCDC 1872790: Experimental Crystal Structure Determination

description: Related Article: D.A. Zherebtsov, M.U. Schmidt, R. Niewa, C.P. Sakthidharan, F.V. Podgornov, Y.V. Matveychuk, S.A. Nayfert, M.A. Polozov, S.N. Ivashevskaya, A.I. Stash, Y.-S. Chen, D.E. Zhivulin, V.E. Zhivulin, S.V. Merzlov, E.V. Bartashevich, V.V. Avdin, H.S. Hsu, F.W. Guo|2019|Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat.|75|384|doi:10.1107/S2052520619003287
DOI: 10.17188/1188300
title: Materials Data on Gd(BO2)3 by Materials Project

description: GdB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.90 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.49 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one B3+ atom.
DOI: 10.5281/zenodo.3755698
title: IODP Expedition 362 Navigation

description: Operational navigation data were measured using Trimble GPS systems and saved as navigational data files including configuration, data, logs, pictures, vehicle, and waypoints. Site Fix summary data and plots are presented in Microsoft Excel. Data are presented by expedition.
DOI: 10.17188/1188301
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1188302
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1188303
title: Materials Data on MgSn(BO3)2 by Materials Project

description: MgSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one Sn4+ atom.
DOI: 10.17188/1188304
title: Materials Data on RbF by Materials Project

description: RbF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing RbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.87 Å. F1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing FRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.5517/ccdc.csd.cc24ldms
title: CCDC 1983895: Experimental Crystal Structure Determination

description: Related Article: Anandarao Munakala, Rambabu Chegondi|2020|Org.Lett.|23|317|doi:10.1021/acs.orglett.0c03819
DOI: 10.17188/1188306
title: Materials Data on MgRh by Materials Project

description: MgRh 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 Rh atoms. All Mg–Rh bond lengths are 2.71 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1188307
title: Materials Data on PrGe2 by Materials Project

description: PrGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ge atoms to form a mixture of edge and face-sharing PrGe12 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.47 Å) Pr–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ge atoms. There are two shorter (2.56 Å) and one longer (2.60 Å) Ge–Ge bond lengths.
DOI: 10.17188/1188308
title: Materials Data on ErNiC2 by Materials Project

description: ErNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.61 Å) and four longer (2.65 Å) Er–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.93 Å) and two longer (1.99 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Er3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1188309
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1188310
title: Materials Data on LaSi4Ni9 by Materials Project

description: LaNi9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.29 Å. There are three inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Ni–Si bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.31–2.51 Å. In the third Ni+1.44+ site, Ni+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent La3+, nine Ni+1.44+, and one Si4- atom. The Si–Si bond length is 2.68 Å.
DOI: 10.17188/1188333
title: Materials Data on Lu3InN by Materials Project

description: Lu3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Lu–In bond lengths are 3.31 Å. Both Lu–N bond lengths are 2.34 Å. In is bonded to twelve equivalent Lu atoms to form InLu12 cuboctahedra that share corners with twelve equivalent InLu12 cuboctahedra, faces with six equivalent InLu12 cuboctahedra, and faces with eight equivalent NLu6 octahedra. N is bonded to six equivalent Lu atoms to form NLu6 octahedra that share corners with six equivalent NLu6 octahedra and faces with eight equivalent InLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1188334
title: Materials Data on Sr2MgReO6 by Materials Project

description: Sr2MgReO6 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 MgO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.82 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 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 Mg–O bond lengths are 2.06 Å. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent MgO6 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 Mg2+, and one Re6+ atom.
DOI: 10.5281/zenodo.3754704
title: IODP Expedition 362 Photomicrographs

description: Microscopic images of discrete samples were acquired using stereo and upright light microscopes and captured on digital cameras. Image files were uploaded along with a brief description and a record of the microscopic and lighting conditions when the image was taken.
DOI: 10.17188/1188335
title: Materials Data on ZrSiO4 by Materials Project

description: ZrSiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.30 Å) Zr–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.
DOI: 10.5517/ccdc.csd.cc25sfgw
title: CCDC 2019478: Experimental Crystal Structure Determination

description: Related Article: V.N. Serezhkin, M.S. Grigoriev, E.F. Rogaleva, S.A. Novikov, L.B. Serezhkina|2021|Solid State Sciences|112|106531|doi:10.1016/j.solidstatesciences.2020.106531
DOI: 10.5517/ccdc.csd.cc25sfhx
title: CCDC 2019479: Experimental Crystal Structure Determination

description: Related Article: V.N. Serezhkin, M.S. Grigoriev, E.F. Rogaleva, S.A. Novikov, L.B. Serezhkina|2021|Solid State Sciences|112|106531|doi:10.1016/j.solidstatesciences.2020.106531
DOI: 10.17188/1188337
title: Materials Data on Na3PS3O by Materials Project

description: Na3POS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.88–3.15 Å. The Na–O bond length is 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.83–3.14 Å. The Na–O bond length is 2.29 Å. P5+ is bonded in a distorted tetrahedral geometry to three S2- and one O2- atom. There are two shorter (2.05 Å) and one longer (2.09 Å) P–S bond lengths. The P–O bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the second S2- site, S2- is bonded to five Na1+ and one P5+ atom to form distorted SNa5P octahedra that share corners with two equivalent SNa5P octahedra, corners with four equivalent ONa3P tetrahedra, edges with two equivalent SNa5P octahedra, and an edgeedge with one ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 4°. O2- is bonded to three Na1+ and one P5+ atom to form ONa3P tetrahedra that share corners with four equivalent SNa5P octahedra and an edgeedge with one SNa5P octahedra. The corner-sharing octahedra tilt angles range from 31–59°.
DOI: 10.17188/1188338
title: Materials Data on KLaTe2 by Materials Project

description: KLaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent LaTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent LaTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.59 Å. La3+ is bonded to six equivalent Te2- atoms to form LaTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent LaTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All La–Te bond lengths are 3.25 Å. Te2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of corner and edge-sharing TeK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.5517/ccdc.csd.cc25wf3m
title: CCDC 2022350: Experimental Crystal Structure Determination

description: Related Article: Song Sun, Zhaobin Wang, Shijia Li, Cong Zhou, Lijuan Song, Hai Huang, Jianwei Sun|2020|Org.Lett.|23|554|doi:10.1021/acs.orglett.0c04074
DOI: 10.17188/1188341
title: Materials Data on KNdTe2 by Materials Project

description: KNdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent NdTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent NdTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.56 Å. Nd3+ is bonded to six equivalent Te2- atoms to form NdTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent NdTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Nd–Te bond lengths are 3.20 Å. Te2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing TeK3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1188342
title: Materials Data on CsNdTe2 by Materials Project

description: CsNdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent Te2- atoms to form distorted CsTe6 octahedra that share corners with six equivalent NdTe6 octahedra, edges with six equivalent CsTe6 octahedra, and edges with six equivalent NdTe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Cs–Te bond lengths are 3.84 Å. Nd3+ is bonded to six equivalent Te2- atoms to form NdTe6 octahedra that share corners with six equivalent CsTe6 octahedra, edges with six equivalent CsTe6 octahedra, and edges with six equivalent NdTe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Nd–Te bond lengths are 3.22 Å. Te2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing TeCs3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.