cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc126tbf
title: CCDC 989654: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tcg
title: CCDC 989655: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tdh
title: CCDC 989656: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tfj
title: CCDC 989657: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tgk
title: CCDC 989658: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126thl
title: CCDC 989659: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126vdj
title: CCDC 989687: Experimental Crystal Structure Determination

description: Related Article: Mei Wang ,  Jason England ,  Thomas Weyhermüller ,  and Karl Wieghardt|2014|Inorg.Chem.|53|2276|doi:10.1021/ic4029854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tjm
title: CCDC 989660: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126vfk
title: CCDC 989688: Experimental Crystal Structure Determination

description: Related Article: Mei Wang ,  Jason England ,  Thomas Weyhermüller ,  and Karl Wieghardt|2014|Inorg.Chem.|53|2276|doi:10.1021/ic4029854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tkn
title: CCDC 989661: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126vgl
title: CCDC 989689: Experimental Crystal Structure Determination

description: Related Article: Mei Wang ,  Jason England ,  Thomas Weyhermüller ,  and Karl Wieghardt|2014|Inorg.Chem.|53|2276|doi:10.1021/ic4029854
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tlp
title: CCDC 989662: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tmq
title: CCDC 989663: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tnr
title: CCDC 989664: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tps
title: CCDC 989665: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tqt
title: CCDC 989666: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126trv
title: CCDC 989667: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tsw
title: CCDC 989668: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126ttx
title: CCDC 989669: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126tvy
title: CCDC 989670: Experimental Crystal Structure Determination

description: Related Article: Jing Han,  Sadafumi Nishihara,  Katsuya Inoue,  and Mohamedally Kurmoo|2014|Inorg.Chem.|53|2068|doi:10.1021/ic402535u
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.16944618
title: Exploration of Hexagonal, Layered Carbides and Nitrides as Ultra-High Temperature Ceramics

description: Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about their structure, stability, and compositional pervasiveness. We use high-throughput density functional theory to characterize the thermodynamic stability and elastic constants of layered carbides and nitrides M$_{n+1}$X$_{n}$ with $n$ = 1, 2, and 3, $M$ = Ta, Ti, Hf, Zr, Nb, Mo, V, W, Sc, Cr, Mn and $X$ = C, N. The stacking sequences explored are inspired by the possible use of MXenes as precursors to enable relatively low temperature processing of high-temperature ceramics. We identified 67 new hexagonal, layered materials with thermal stability comparable or better than previously observed zeta phases. To assess their potential for high temperature applications, we used machine learning and physics-based models with DFT inputs to predict their melting temperatures and discovered several candidates on par with the current state of the art zeta-like phases and five with predicted melting temperatures above 2500 K. The findings expand the range of chemistries and structures for high-temperature applications.
DOI: 10.5281/zenodo.17417791
title: Exploration of Hexagonal, Layered Carbides and Nitrides as Ultra-High Temperature Ceramics

description: Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about their structure, stability, and compositional pervasiveness. We use high-throughput density functional theory to characterize the thermodynamic stability and elastic constants of layered carbides and nitrides M$_{n+1}$X$_{n}$ with $n$ = 1, 2, and 3, $M$ = Ta, Ti, Hf, Zr, Nb, Mo, V, W, Sc, Cr, Mn and $X$ = C, N. The stacking sequences explored are inspired by the possible use of MXenes as precursors to enable relatively low temperature processing of high-temperature ceramics. We identified 67 new hexagonal, layered materials with thermal stability comparable or better than previously observed zeta phases. To assess their potential for high temperature applications, we used machine learning and physics-based models with DFT inputs to predict their melting temperatures and discovered several candidates on par with the current state of the art zeta-like phases and five with predicted melting temperatures above 2500 K. The findings expand the range of chemistries and structures for high-temperature applications.
DOI: 10.5517/cc126v26
title: CCDC 989677: Experimental Crystal Structure Determination

description: Related Article: Ingo Koehne ,  Timothy J. Schmeier ,  Elizabeth A. Bielinski ,  Cassie J. Pan ,  Paraskevi O. Lagaditis ,  Wesley H. Bernskoetter ,  Michael K. Takase ,  Christian Würtele ,  Nilay Hazari ,  and Sven Schneider|2014|Inorg.Chem.|53|2133|doi:10.1021/ic402762v
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v37
title: CCDC 989678: Experimental Crystal Structure Determination

description: Related Article: Ingo Koehne ,  Timothy J. Schmeier ,  Elizabeth A. Bielinski ,  Cassie J. Pan ,  Paraskevi O. Lagaditis ,  Wesley H. Bernskoetter ,  Michael K. Takase ,  Christian Würtele ,  Nilay Hazari ,  and Sven Schneider|2014|Inorg.Chem.|53|2133|doi:10.1021/ic402762v
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v48
title: CCDC 989679: Experimental Crystal Structure Determination

description: Related Article: Ingo Koehne ,  Timothy J. Schmeier ,  Elizabeth A. Bielinski ,  Cassie J. Pan ,  Paraskevi O. Lagaditis ,  Wesley H. Bernskoetter ,  Michael K. Takase ,  Christian Würtele ,  Nilay Hazari ,  and Sven Schneider|2014|Inorg.Chem.|53|2133|doi:10.1021/ic402762v
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v59
title: CCDC 989680: Experimental Crystal Structure Determination

description: Related Article: Ingo Koehne ,  Timothy J. Schmeier ,  Elizabeth A. Bielinski ,  Cassie J. Pan ,  Paraskevi O. Lagaditis ,  Wesley H. Bernskoetter ,  Michael K. Takase ,  Christian Würtele ,  Nilay Hazari ,  and Sven Schneider|2014|Inorg.Chem.|53|2133|doi:10.1021/ic402762v
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v6b
title: CCDC 989681: Experimental Crystal Structure Determination

description: Related Article: Ingo Koehne ,  Timothy J. Schmeier ,  Elizabeth A. Bielinski ,  Cassie J. Pan ,  Paraskevi O. Lagaditis ,  Wesley H. Bernskoetter ,  Michael K. Takase ,  Christian Würtele ,  Nilay Hazari ,  and Sven Schneider|2014|Inorg.Chem.|53|2133|doi:10.1021/ic402762v
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v7c
title: CCDC 989682: Experimental Crystal Structure Determination

description: Related Article: Ingo Koehne ,  Timothy J. Schmeier ,  Elizabeth A. Bielinski ,  Cassie J. Pan ,  Paraskevi O. Lagaditis ,  Wesley H. Bernskoetter ,  Michael K. Takase ,  Christian Würtele ,  Nilay Hazari ,  and Sven Schneider|2014|Inorg.Chem.|53|2133|doi:10.1021/ic402762v
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v8d
title: CCDC 989683: Experimental Crystal Structure Determination

description: Related Article: Jean-Pierre Costes ,  Carine Duhayon ,  and Laure Vendier|2014|Inorg.Chem.|53|2181|doi:10.1021/ic4027283
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126v9f
title: CCDC 989684: Experimental Crystal Structure Determination

description: Related Article: Jean-Pierre Costes ,  Carine Duhayon ,  and Laure Vendier|2014|Inorg.Chem.|53|2181|doi:10.1021/ic4027283
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc11nwk4
title: CCDC 973386: Experimental Crystal Structure Determination

description: Related Article: Jin Yang, Qian Liang, Mei Wang, Cynthia Jeffries, David Smithson, Ying Tu, Nidal Boulos, Melissa R. Jacob, Anang A. Shelat, Yunshan Wu, Ranga Rao Ravu, Richard Gilbertson, Mitchell A. Avery, Ikhlas A. Khan, Larry A. Walker, R. Kiplin Guy, and Xing-Cong Li|2014|J.Nat.Prod.|77|902|doi:10.1021/np4009706
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126vbg
title: CCDC 989685: Experimental Crystal Structure Determination

description: Related Article: Jean-Pierre Costes ,  Carine Duhayon ,  and Laure Vendier|2014|Inorg.Chem.|53|2181|doi:10.1021/ic4027283
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126frg
title: CCDC 989295: Experimental Crystal Structure Determination

description: Related Article: Alexander Seyboldt, Barbara Wucher, Maria Alles, Frank Rominger, Cäcilia Maichle-Mössmer, Doris Kunz|2015|J.Organomet.Chem.|775|202|doi:10.1016/j.jorganchem.2014.10.045
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126fsh
title: CCDC 989296: Experimental Crystal Structure Determination

description: Related Article: Alexander Seyboldt, Barbara Wucher, Maria Alles, Frank Rominger, Cäcilia Maichle-Mössmer, Doris Kunz|2015|J.Organomet.Chem.|775|202|doi:10.1016/j.jorganchem.2014.10.045
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc126ftj
title: CCDC 989297: Experimental Crystal Structure Determination

description: Related Article: Alexander Seyboldt, Barbara Wucher, Maria Alles, Frank Rominger, Cäcilia Maichle-Mössmer, Doris Kunz|2015|J.Organomet.Chem.|775|202|doi:10.1016/j.jorganchem.2014.10.045
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.