K3Mo2O5.6F3.4 and K3V2O3.3F5.7 – exploring transition metal cation valence and anion distribution in oxyfluorides

Fabian Zimmerhofer, Eric Wolf, Baris Öcal, Selina Olthof, Maximilian Kai Reimann, Rainer Pöttgen and Hubert Huppertz

Dalton Trans., 2024, 53, 4278
DOI: 10.1039/D4DT00064A

Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering

Sanni Määttänen and Antti J. Karttunen

Dalton Trans., 2025, 54, 11315
DOI: 10.1039/D5DT01139F

Superconductivity in antiperovskites

Noah Hoffmann, Tiago F. T. Cerqueira, Jonathan Schmidt and Miguel A. L. Marques

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00817-4

Data-Driven High-Throughput Screening and Experimental Realization of Ag2B(IV)B′(VI)O6 under Negative Chemical-Pressure

Zhongxiong Sun, Jinjin Yang, Yifeng Han and Man-Rong Li

Chem. Mater., 2024, 36, 6740
DOI: 10.1021/acs.chemmater.4c00300

Methodological Approach to the High-Pressure Synthesis of Nonmagnetic Li2B4+B′6+O6 Oxides

Mei-Huan Zhao, Chuanhui Zhu, Zhongxiong Sun, Tao Xia, Yifeng Han, Yijie Zeng, Ziyan Gao, Yaping Gong, Xueyun Wang, Jiawang Hong, Wei-Xiong Zhang, Yonggang Wang, Dao-Xin Yao and Man-Rong Li

Chem. Mater., 2022, 34, 186
DOI: 10.1021/acs.chemmater.1c03073

Synthesis and structural characterization of a novel perovskite oxyfluoride BaY0.5Zr0.5O2.5F0.5

Yin Zhang, Yuchen Yang, Xiao Hou, Feihai Yu, Qisheng Feng, Baohua Duan, Xionggang Lu, Rongbin Li, Guangyao Chen and Chonghe Li

Ceramics International, 2022, 48, 30717
DOI: 10.1016/j.ceramint.2022.07.020

Computation-accelerated discovery of the K2NiF4-type oxyhydrides combing density functional theory and machine learning approach

Qiang Bai, Yunrui Duan, Jie Lian and Xiaomin Wang

Front. Chem., 2022, 10
DOI: 10.3389/fchem.2022.964953

CeTaN3 and CeNbN3: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Viet-Anh Ha, Hyungjun Lee and Feliciano Giustino

Chem. Mater., 2022, 34, 2107
DOI: 10.1021/acs.chemmater.1c03503

Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

Yateng Wang, Bianca Baldassarri, Jiahong Shen, Jiangang He and Chris Wolverton

Chem. Mater., 2024, 36, 6816
DOI: 10.1021/acs.chemmater.4c00576

Stable polar oxynitrides through epitaxial strain

Li Zhu, Hiroyuki Takenaka and R. E. Cohen

Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.114404

Antiferromagnetism and Structure of Sr1−xBaxFeO2F Oxyfluoride Perovskites

Crisanto A. Garcia-Ramos, Kiril Krezhov, María T. Fernández-Díaz and José A. Alonso

Magnetochemistry, 2023, 9, 78
DOI: 10.3390/magnetochemistry9030078

Accelerating the identification of stable configurations in mixed-anion perovskite materials

Chunwei Zhu, Xiaotong Yan, Yu-Jie Cen, Chang-Chun He, Yu-Jun Zhao and Xiao-Bao Yang

Computational Materials Science, 2025, 248, 113564
DOI: 10.1016/j.commatsci.2024.113564

Wide-ranging predictions of new stable compounds powered by recommendation engines

Sean D. Griesemer, Bianca Baldassarri, Ruijie Zhu, Jiahong Shen, Koushik Pal, Cheol Woo Park and Chris Wolverton

Sci. Adv., 2025, 11
DOI: 10.1126/sciadv.adq1431

Improving machine-learning models in materials science through large datasets

Jonathan Schmidt, Tiago F.T. Cerqueira, Aldo H. Romero, Antoine Loew, Fabian Jäger, Hai-Chen Wang, Silvana Botti and Miguel A.L. Marques

Materials Today Physics, 2024, 48, 101560
DOI: 10.1016/j.mtphys.2024.101560

Liberating photocarriers in mesoporous single-crystalline SrTaO2N for efficient solar water splitting

Lin Yang, Qingyang Fu, Lina Wang, Jinxing Yu and Xiaoxiang Xu

Applied Catalysis B: Environmental, 2022, 304, 120934
DOI: 10.1016/j.apcatb.2021.120934

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian‐Marco Rignanese and Geoffroy Hautier

ChemPlusChem, 2022, 87
DOI: 10.1002/cplu.202200123

Perovskite oxynitrides as tunable materials for electrocatalytic nitrogen reduction to ammonia

Samuel D. Young, Amitava Banerjee, Ghanshyam Pilania and Bryan R. Goldsmith

Trends in Chemistry, 2021, 3, 694
DOI: 10.1016/j.trechm.2021.07.002

Rapid kinetic evaluation of inorganic-perovskite-catalysed redox conversion of p-nitrophenol and morin aided by an opentrons robotic system

Tafadzwa Precious Mabate, Kariska Potgieter, Pule Petrus Molokoane, Reinout Meijboom and Ndzondelelo Bingwa

J Mater Sci, 2022, 57, 11590
DOI: 10.1007/s10853-022-07393-4

Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm

Jonas Jacobs, Miguel A. L. Marques, Hai-Chen Wang, Emil Dieterich and Stefan G. Ebbinghaus

Inorg. Chem., 2021, 60, 13646
DOI: 10.1021/acs.inorgchem.1c01957

Crystal graph attention networks for the prediction of stable materials

Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti and Miguel A. L. Marques

Sci. Adv., 2021, 7
DOI: 10.1126/sciadv.abi7948

Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

Jonathan Schmidt, Noah Hoffmann, Hai‐Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti and Miguel A. L. Marques

Advanced Materials, 2023, 35
DOI: 10.1002/adma.202210788

Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides

Samuel D. Young, Jiadong Chen, Wenhao Sun, Bryan R. Goldsmith and Ghanshyam Pilania

Chem. Mater., 2023, 35, 5975
DOI: 10.1021/acs.chemmater.3c00943

Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance

Rishi Rao and Li Zhu

J. Phys. Chem. C, 2023, 127, 15107
DOI: 10.1021/acs.jpcc.3c03824

Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

Manjari Jain, Deepika Gill, Sanchi Monga and Saswata Bhattacharya

J. Phys. Chem. C, 2023, 127, 15620
DOI: 10.1021/acs.jpcc.3c03449