cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc25f4b3
title: CCDC 2008624: Experimental Crystal Structure Determination

description: Related Article: Alejandro Cervantes-Reyes, Kaveh Farshadfar, Matthias Rudolph, Frank Rominger, Thomas Schaub, Alireza Ariafard, A. Stephen K. Hashmi|2021|Green Chemistry|23|889|doi:10.1039/D0GC03990J
DOI: 10.17188/1696212
title: Materials Data on NbGa(PbO3)2 by Materials Project

description: NbGa(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 2.01 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent GaO6 octahedra. All Pb–O bond lengths are 2.84 Å. O2- is bonded in a linear geometry to one Nb5+, one Ga3+, and four equivalent Pb2+ atoms.
DOI: 10.5517/ccdc.csd.cc25gnv5
title: CCDC 2010097: Experimental Crystal Structure Determination

description: Related Article: Biquan Xiong, Shipan Xu, Yu Liu, Ke-Wen Tang, Wai-Yeung Wong|2021|J.Org.Chem.|86|1516|doi:10.1021/acs.joc.0c02390
DOI: 10.17188/1696213
title: Materials Data on Cr(ClO2)3 by Materials Project

description: Cr(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)3 ribbons oriented in the (1, 0, 1) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.72 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.55 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to one Cr and one O atom.
DOI: 10.5517/ccdc.csd.cc25kbdh
title: CCDC 2012656: Experimental Crystal Structure Determination

description: Related Article: Zhao-Tao Shi, Yi-Xiong Hu, Zhubin Hu, Qi Zhang, Shao-Yu Chen, Meng Chen, Jing-Jing Yu, Guang-Qiang Yin, Haitao Sun, Lin Xu, Xiaopeng Li, Ben L. Feringa, Hai-Bo Yang, He Tian, Da-Hui Qu|2020|J.Am.Chem.Soc.|143|442|doi:10.1021/jacs.0c11752
DOI: 10.5517/ccdc.csd.cc25kbfj
title: CCDC 2012657: Experimental Crystal Structure Determination

description: Related Article: Zhao-Tao Shi, Yi-Xiong Hu, Zhubin Hu, Qi Zhang, Shao-Yu Chen, Meng Chen, Jing-Jing Yu, Guang-Qiang Yin, Haitao Sun, Lin Xu, Xiaopeng Li, Ben L. Feringa, Hai-Bo Yang, He Tian, Da-Hui Qu|2020|J.Am.Chem.Soc.|143|442|doi:10.1021/jacs.0c11752
DOI: 10.17188/1696214
title: Materials Data on Dy2MnSbO7 by Materials Project

description: Dy2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.56 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (1.98 Å) and four longer (2.10 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with twelve ODy4 tetrahedra and edges with four equivalent ODy2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+, one Mn3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ODy2MnSb tetrahedra.
DOI: 10.17632/z8z5w59c7n.1
title: MicroCT of bamboo

description: This is a dataset of bamboo at 2 micron voxel size. Image stack with isotropic voxel size is provided. Citation of the below paper is encouraged in case of using the data: https://doi.org/10.1016/j.actbio.2018.12.014
DOI: 10.5517/ccdc.csd.cc25kbgk
title: CCDC 2012658: Experimental Crystal Structure Determination

description: Related Article: Zhao-Tao Shi, Yi-Xiong Hu, Zhubin Hu, Qi Zhang, Shao-Yu Chen, Meng Chen, Jing-Jing Yu, Guang-Qiang Yin, Haitao Sun, Lin Xu, Xiaopeng Li, Ben L. Feringa, Hai-Bo Yang, He Tian, Da-Hui Qu|2020|J.Am.Chem.Soc.|143|442|doi:10.1021/jacs.0c11752
DOI: 10.17188/1696215
title: Materials Data on GdY3(FeO3)4 by Materials Project

description: GdY3(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.74 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids.
DOI: 10.5517/ccdc.csd.cc25qmzj
title: CCDC 2017758: Experimental Crystal Structure Determination

description: Related Article: Xue-Qin Song, Xue-Li Xia, Fu-Qiang Song, Guo-Hua Liu, Li Wang|2021|CrystEngComm|23|1000|doi:10.1039/D0CE01298J
DOI: 10.17188/1696216
title: Materials Data on Li2VCr(P2O7)2 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: 10.5517/ccdc.csd.cc25qn0l
title: CCDC 2017759: Experimental Crystal Structure Determination

description: Related Article: Xue-Qin Song, Xue-Li Xia, Fu-Qiang Song, Guo-Hua Liu, Li Wang|2021|CrystEngComm|23|1000|doi:10.1039/D0CE01298J
DOI: 10.17188/1696217
title: Materials Data on Zr3Fe(CuS4)2 by Materials Project

description: Cu2FeZr3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are two shorter (2.55 Å) and four longer (2.58 Å) Zr–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Fe–S bond lengths are 2.41 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are one shorter (2.26 Å) and three longer (2.30 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr4+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr4+, one Fe2+, and one Cu1+ atom.
DOI: 10.5517/ccdc.csd.cc25qn1m
title: CCDC 2017760: Experimental Crystal Structure Determination

description: Related Article: Xue-Qin Song, Xue-Li Xia, Fu-Qiang Song, Guo-Hua Liu, Li Wang|2021|CrystEngComm|23|1000|doi:10.1039/D0CE01298J
DOI: 10.5517/ccdc.csd.cc25qn2n
title: CCDC 2017761: Experimental Crystal Structure Determination

description: Related Article: Xue-Qin Song, Xue-Li Xia, Fu-Qiang Song, Guo-Hua Liu, Li Wang|2021|CrystEngComm|23|1000|doi:10.1039/D0CE01298J
DOI: 10.17188/1696218
title: Materials Data on Sc2(CN2)3 by Materials Project

description: Sc2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing ScN6 octahedra. There are three shorter (2.19 Å) and three longer (2.25 Å) Sc–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one C4+ atom.
DOI: 10.5517/ccdc.csd.cc25qn3p
title: CCDC 2017762: Experimental Crystal Structure Determination

description: Related Article: Xue-Qin Song, Xue-Li Xia, Fu-Qiang Song, Guo-Hua Liu, Li Wang|2021|CrystEngComm|23|1000|doi:10.1039/D0CE01298J
DOI: 10.5517/ccdc.csd.cc25qn4q
title: CCDC 2017763: Experimental Crystal Structure Determination

description: Related Article: Xue-Qin Song, Xue-Li Xia, Fu-Qiang Song, Guo-Hua Liu, Li Wang|2021|CrystEngComm|23|1000|doi:10.1039/D0CE01298J
DOI: 10.17632/dd5dfbyt9j.1
title: Has Social Networking Pushed Forward Consumer Empowerment? Examining “Let it Rust!” Facebook Campaign in Egypt

description: This data set is a part of a research study addressing consumer empowerment in Egypt. The study examines a Facebook campaign/group called "Let it Rust" that has been established in response to the increase in car prices in order to boycott cars. The study uses Denegri-Knott's (2006) consumer power strategies to understand the posts used on "Let it Rust" Facebook group from the beginning of February 2019 to the end of April 2019 to answer several research questions revolving around how the issue of consumer empowerment is presented on the group, the most used consumer power strategy by the administrators of the campaign, the relationship between the applied consumer power strategy and the interactivity’s nature with the published post (participation, comments and interaction), and finally which appeals and methods of persuasion were used on the group. This was conducted using content analysis. A questionnaire was also distributed over a sample of 115 respondents, above the age of 20, using a 5-point Likert scale for the following reasons: (1) Test their attitudes towards Denegri-Knott’s consumer power strategies. (2) To measure their beliefs in the power of social media. (3) To know why the respondents perceive the campaign to be successful. The current data set consists of 9 tables; 8 of which containing the data extracted via content analysis, and 1 table containing the most important data resulting from the questionnaire distribution which are Respondents’ Attitudes towards Consumer Power Strategies.
DOI: 10.17188/1696219
title: Materials Data on HoTmRu2 by Materials Project

description: TmHoRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 2.92 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.92 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.
DOI: 10.5517/ccdc.csd.cc25tmsf
title: CCDC 2020635: Experimental Crystal Structure Determination

description: Related Article: Damian Mroz, Ruimin Wang, Ulli Englert, Richard Dronskowski|2021|CrystEngComm|23|1052|doi:10.1039/D0CE01425G
DOI: 10.5517/ccdc.csd.cc25tmtg
title: CCDC 2020636: Experimental Crystal Structure Determination

description: Related Article: Damian Mroz, Ruimin Wang, Ulli Englert, Richard Dronskowski|2021|CrystEngComm|23|1052|doi:10.1039/D0CE01425G
DOI: 10.5517/ccdc.csd.cc25vjtd
title: CCDC 2021504: Experimental Crystal Structure Determination

description: Related Article: Yuliya A. Bryleva, Yuliya P. Ustimenko, Victor F. Plyusnin, Alexsandr V. Mikheilis, Aleksandr A. Shubin, Ludmila A. Glinskaya, Vladislav Yu. Komarov, Alexander M. Agafontsev, Alexey V. Tkachev|2021|New J.Chem.|45|2276|doi:10.1039/D0NJ05277A
DOI: 10.17188/1696220
title: Materials Data on MgZn2Rh by Materials Project

description: MgRhZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to six equivalent Rh and eight equivalent Zn atoms. All Mg–Rh bond lengths are 3.11 Å. All Mg–Zn bond lengths are 2.69 Å. Rh is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zn atoms. All Rh–Zn bond lengths are 2.69 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Rh atoms.
DOI: 10.5517/ccdc.csd.cc25wcs7
title: CCDC 2022309: Experimental Crystal Structure Determination

description: Related Article: Zhengtian Ding, Yiming Wang, Wenfeng Liu, Yate Chen, Wangqing Kong|2020|J.Am.Chem.Soc.|143|53|doi:10.1021/jacs.0c10055
DOI: 10.17188/1696221
title: Materials Data on MgSi by Materials Project

description: MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.99 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Mg and two equivalent Si atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Si–Si bond lengths.
DOI: 10.5517/ccdc.csd.cc25xzqt
title: CCDC 2023857: Experimental Crystal Structure Determination

description: Related Article: Qiuyue Zhang, Zilong Li, Mingyang Han, Junfeng Xiang, Gregory A. Solan, Yanping Ma, Tongling Liang, Wen-Hua Sun|2021|Cat.Sci.Tech.|11|656|doi:10.1039/D0CY01917H
DOI: 10.5517/ccdc.csd.cc25y0v0
title: CCDC 2023892: Experimental Crystal Structure Determination

description: Related Article: Jian-Jun Liu, Shu-Biao Xia, Dan Liu, Jiaming Liu, Fei-Xiang Cheng|2021|CrystEngComm|23|850|doi:10.1039/D0CE01545H
DOI: 10.5517/ccdc.csd.cc25y0w1
title: CCDC 2023893: Experimental Crystal Structure Determination

description: Related Article: Jian-Jun Liu, Shu-Biao Xia, Dan Liu, Jiaming Liu, Fei-Xiang Cheng|2021|CrystEngComm|23|850|doi:10.1039/D0CE01545H
DOI: 10.5517/ccdc.csd.cc25yz15
title: CCDC 2024797: Experimental Crystal Structure Determination

description: Related Article: Kai-Ting Hsu, Pounraj Thanasekaran, Ting-Wei Hsu, Cing-Huei Su, Bor-Chen Chang, Yen-Hsiang Liu, Chen-Hsiung Hung, Kuang-Lieh Lu|2021|CrystEngComm|23|824|doi:10.1039/D0CE01517B
DOI: 10.17188/1696223
title: Materials Data on Zn3Fe2(SiO4)3 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: 10.5517/ccdc.csd.cc25z5dr
title: CCDC 2024994: Experimental Crystal Structure Determination

description: Related Article: Matthew L. Gettings, Edward F. C. Byrd, Matthias Zeller, Davin Piercey|2021|New J.Chem.|45|2228|doi:10.1039/D0NJ05354F
DOI: 10.17188/1696224
title: Materials Data on Li3Fe2(PO4)3 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: 10.5517/ccdc.csd.cc25z5fs
title: CCDC 2024995: Experimental Crystal Structure Determination

description: Related Article: Matthew L. Gettings, Edward F. C. Byrd, Matthias Zeller, Davin Piercey|2021|New J.Chem.|45|2228|doi:10.1039/D0NJ05354F
DOI: 10.17632/r39n8sxyzr.5
title: The unexplored duality of poverty: cognitive costs and specialized adaptation. A lab-in-the-field experiment approach.

description: To replicate the results, download all files from the /input folder. If necessary, create the /input and /output folder locally on your computer. Then download the .Rmd file and run all the script.
DOI: 10.5517/ccdc.csd.cc25z5gt
title: CCDC 2024996: Experimental Crystal Structure Determination

description: Related Article: Matthew L. Gettings, Edward F. C. Byrd, Matthias Zeller, Davin Piercey|2021|New J.Chem.|45|2228|doi:10.1039/D0NJ05354F
DOI: 10.17188/1696225
title: Materials Data on Zn2GaCuSe4 by Materials Project

description: CuZn2GaSe4 is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six equivalent CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.58 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.53 Å) Zn–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and corners with six equivalent GaSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing SeZn3Ga tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Zn2+ atom to form corner-sharing SeZnCu3 tetrahedra.
DOI: 10.5517/ccdc.csd.cc25z5hv
title: CCDC 2024997: Experimental Crystal Structure Determination

description: Related Article: Matthew L. Gettings, Edward F. C. Byrd, Matthias Zeller, Davin Piercey|2021|New J.Chem.|45|2228|doi:10.1039/D0NJ05354F
DOI: 10.5517/ccdc.csd.cc26023f
title: CCDC 2025853: Experimental Crystal Structure Determination

description: Related Article: Matthew L. Gettings, Edward F. C. Byrd, Matthias Zeller, Davin Piercey|2021|New J.Chem.|45|2228|doi:10.1039/D0NJ05354F
DOI: 10.17188/1696226
title: Materials Data on LiMo6(SeS3)2 by Materials Project

description: LiMo6(SeS3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent Se2- and six equivalent S2- atoms. Both Li–Se bond lengths are 2.43 Å. All Li–S bond lengths are 3.21 Å. Mo+2.50+ is bonded to one Se2- and four equivalent S2- atoms to form a mixture of edge and corner-sharing MoSeS4 square pyramids. The Mo–Se bond length is 2.54 Å. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Se2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. S2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.
DOI: 10.5517/ccdc.csd.cc260r33
title: CCDC 2026504: Experimental Crystal Structure Determination

description: Related Article: Pretam Kumar, Snehasis Banerjee, Anu Radha, Tahira Firdoos, Subash Chandra Sahoo, Sushil K. Pandey|2021|New J.Chem.|45|2249|doi:10.1039/D0NJ05709F
DOI: 10.5517/ccdc.csd.cc260r44
title: CCDC 2026505: Experimental Crystal Structure Determination

description: Related Article: Pretam Kumar, Snehasis Banerjee, Anu Radha, Tahira Firdoos, Subash Chandra Sahoo, Sushil K. Pandey|2021|New J.Chem.|45|2249|doi:10.1039/D0NJ05709F
DOI: 10.17188/1696227
title: Materials Data on Cs2LaAgCl6 by Materials Project

description: Cs2LaAgCl6 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 LaCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.78 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.78 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one La3+, and one Ag1+ atom.