Please wait a minute...
Chin. Phys. B, 2023, Vol. 32(1): 018102    DOI: 10.1088/1674-1056/ac633d

A new transition metal diphosphide α-MoP2 synthesized by a high-temperature and high-pressure technique

Xiaolei Liu(刘晓磊)1, Zhenhai Yu(于振海)1,†, Jianfu Li(李建福)2, Zhenzhen Xu(徐真真)2, Chunyin Zhou(周春银)3, Zhaohui Dong(董朝辉)3, Lili Zhang(张丽丽)3, Xia Wang(王霞)4, Na Yu(余娜)4, Zhiqiang Zou(邹志强)4, Xiaoli Wang(王晓丽)2,‡, and Yanfeng Guo(郭艳峰)1,5,§
1 School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China;
2 School of Opto-Electronic Information Science and Technology, Yantai University, Yantai 264005, China;
3 Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201204, China;
4 School of Physical Science and Technology and Analytical Instrumentation Center, School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China;
5 ShanghaiTech Laboratory for Topological Physics, ShanghaiTech University, Shanghai 201210, China
Abstract  Monoclinic $\alpha $-MoP$_{2}$, with the OsGe$_{2}$-type structure (space group $C2/m$, $Z = 4$) and lattice parameters $a = 8.7248(11) $ Å, $b = 3.2322(4) $ Å, $c = 7.4724(9) $ Å, and $\beta =119.263^\circ $, was synthesized under a pressure of 4 GPa at a temperature between 1100 ${^\circ}$C and 1200 ${^\circ}$C. The structure of $\alpha $-MoP$_{2}$ and its relationship to other transition metal diphosphides are discussed. Surprisingly, the ambient pressure phase orthorhombic $\beta $-MoP$_{2}$ (space group Cmc2$_{1}$) is denser in structure than $\alpha $-MoP$_{2}$. Room-temperature high-pressure x-ray diffraction studies exclude the possibility of phase transition from $\beta $-MoP$_{2}$ to $\alpha $-MoP$_{2}$, suggesting that $\alpha $-MoP$_{2}$ is a stable phase at ambient conditions; this is also supported by the total energy and phonon calculations.
Keywords:  high-pressure synthesis      monoclinic MoP2      crystal structure  
Received:  17 February 2022      Revised:  28 March 2022      Accepted manuscript online:  01 April 2022
PACS:  81.10.-h (Methods of crystal growth; physics and chemistry of crystal growth, crystal morphology, and orientation)  
  81.30.Hd (Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder)  
  61.50.-f (Structure of bulk crystals)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 92065201, 11874264, and 11974154) and the Starting Grant of ShanghaiTech University and Analytical Instrumentation Center, SPST, ShanghaiTech University (Grant No. SPST-AIC10112914). Dr. X. L. Wang acknowledges support from the Natural Science Foundation of Shandong Province, China (Grant No. ZR2022MA004).
Corresponding Authors:  Zhenhai Yu, Xiaoli Wang, Yanfeng Guo     E-mail:;;

Cite this article: 

Xiaolei Liu(刘晓磊), Zhenhai Yu(于振海), Jianfu Li(李建福), Zhenzhen Xu(徐真真), Chunyin Zhou(周春银), Zhaohui Dong(董朝辉), Lili Zhang(张丽丽), Xia Wang(王霞), Na Yu(余娜), Zhiqiang Zou(邹志强),Xiaoli Wang(王晓丽), and Yanfeng Guo(郭艳峰) A new transition metal diphosphide α-MoP2 synthesized by a high-temperature and high-pressure technique 2023 Chin. Phys. B 32 018102

[1] Liu X L, Wang H Y, Su H, Yu Z H and Guo Y F 2020 Tungsten 2 251
[2] Kumar N, Sun Y, Xu N, Manna K, Yao M, Süss V, Leermakers I, Young O, Förster T, Schmidt M, Borrmann H, Yan B, Zeitler U, Shi M, Felser C and Shekhar C 2017 Nat. Commun. 8 1642
[3] Bannies J, Razzoli E, Michiardi M, Kung H H, Elfimov I S, Yao M, Fedorov A, Fink J, Jozwiak C, Bostwick A, Rotenberg E, Damascelli A and Felser C 2021 Phys. Rev. B 103 155144
[4] Du J H, Lou Z F, Zhang S N, Zhou Y X, Xu B J, Chen Q, Tang Y Q, Chen S J, Chen H C, Zhu Q Q, Wang H D, Yang J H, Wu Q S, Yazyev O V and Fang M H 2018 Phys. Rev. B 97 245101
[5] Wang A F, Graf D, Stein A, Liu Y, Yin W G and Petrovic C 2017 Phys. Rev. B 96 195107
[6] Wang A F, Graf D, Liu Y, Du Q H, Zheng J B, Lei H C and Petrovic C 2017 Phys. Rev. B 96 121107
[7] Sims C, Hosen M M, Aramberri H, Huang C Y, Dhakal G, Dimitri K, Kabir F, Regmi S, Zhou X, Chang T R, Lin H, Kaczorowski D, Kioussis N and Neupane M 2020 Phys. Rev. Mater. 4 054201
[8] Wulferding D, Lemmens P, Büscher F, Schmeltzer D, Felser C and Shekhar C 2020 Phys. Rev. B 102 075116
[9] Autés G, Gresch D, Troyer M, Soluyanov A A and Yazyev O V 2016 Phys. Rev. Lett. 117 066402
[10] Cao K, Qu X X, Jiang H, Su Y H, Zhang C and Frapper G 2019 J. Phys. Chem. C 123 30187
[11] Rundqvist S L and Torsten 1963 Acta Chem. Scand. 17 37
[12] Hulliger F 1964 Nature 204 775
[13] Johnsson T 1972 Acta Chem. Scand. 26 365
[14] Leclaire A, Borel M M, Grandin A and Raveau B 1989 Acta Crystallogr. Sect. C 45 540
[15] Jeitschko W and Donohue P C 1972 Acta Crystallogr. Sect. B 28 1893
[16] Liu X L, Yu Z H, Liang Q F, Zhou C Y, Wang H Y, Zhao J G, Wang X, Yu N, Zou Z Q and Guo Y F 2020 Chem. Mat. 32 8781
[17] Li C Y, Liu X L, Yu Z H, Wu W, Zhang L L, Zhou C Y, Zhao J G, Guo Y F and Luo J L 2021 Phys. Status Solidi B 258 2000544
[18] Jeitschko W and Donohue P C 1973 Acta Crystallogr. Sect. B 29 783
[19] Dolomanov O V, Bourhis L J, Gildea R J, Howard J A K and Puschmann H 2009 J. Appl. Crystallogr. 42 339
[20] Sheldrick G M 2015 Acta Crystallogr. Sect. A. 71 3
[21] Sheldrick G M 2015 Acta Crystallogr. Sect. C. 71 3
[22] Liu G, Kong L P, Yang W G and Mao H K 2019 Mater. Today. 27 91
[23] Mao H K, Xu J and Bell P M 1986 J. Geophys. Res.-Solid Earth. 91 4673
[24] Hammersley A P, Svensson S O, Hanfland M, Fitch A N and Hausermann D 1996 High Pressure Res. 14 235
[25] Allen C L and Dreele R B V 2004 Los Alamos National Laboratory Report LAUR 86
[26] Toby B 2001 J. Appl. Crystallogr. 34 210
[27] Blochl P E 1994 Phys. Rev. B 50 17953
[28] Dong W, Kresse G, Furthmuller J and Hafner J 1996 Phys. Rev. B. 54 2157
[29] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[30] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[31] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[32] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[33] The program Phonopy is available at; the force constant matrix is determined by VASP
[34] Kanatzidis M G, Pöttgen R and Jeitschko W 2005 Angewandte Chemie International Edition. 44 6996
[35] Chen K Y, Wang N N, Yin Q W, Gu Y H, Jiang K, Tu Z J, Gong C S, Uwatoko Y, Sun J P, Lei H C, Hu J P and Cheng J G 2021 Phys. Rev. Lett. 126 247001
[36] Soto V, Knorr K, Ehm L, Baehtz C, Winkler B and Avalos-Borja M 2004 Zeitschrift für Kristallographie-Crystalline Materials 219 309
[1] Site selective 5f electronic correlations in β-uranium
Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Chin. Phys. B, 2023, 32(1): 017101.
[2] Slight Co-doping tuned magnetic and electric properties on cubic BaFeO3 single crystal
Shijun Qin(覃湜俊), Bowen Zhou(周博文), Zhehong Liu(刘哲宏), Xubin Ye(叶旭斌), Xueqiang Zhang(张雪强), Zhao Pan(潘昭), and Youwen Long(龙有文). Chin. Phys. B, 2022, 31(9): 097503.
[3] Structural evolution and molecular dissociation of H2S under high pressures
Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Chin. Phys. B, 2022, 31(7): 076102.
[4] Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)4
Chunyan Wang(王春艳), Qilong Gao(高其龙), Andrea Sanson, and Yu Jia(贾瑜). Chin. Phys. B, 2022, 31(6): 066501.
[5] Temperature-dependent structure and magnetization of YCrO3 compound
Qian Zhao(赵前), Ying-Hao Zhu(朱英浩), Si Wu(吴思), Jun-Chao Xia(夏俊超), Peng-Fei Zhou(周鹏飞), Kai-Tong Sun(孙楷橦), and Hai-Feng Li(李海峰). Chin. Phys. B, 2022, 31(4): 046101.
[6] Pressure-induced phase transition in transition metal trifluorides
Peng Liu(刘鹏), Meiling Xu(徐美玲), Jian Lv(吕健), Pengyue Gao(高朋越), Chengxi Huang(黄呈熙), Yinwei Li(李印威), Jianyun Wang(王建云), Yanchao Wang(王彦超), and Mi Zhou(周密). Chin. Phys. B, 2022, 31(10): 106104.
[7] Structural and electrical transport properties of charge density wave material LaAgSb2 under high pressure
Bowen Zhang(张博文), Chao An(安超), Xuliang Chen(陈绪亮), Ying Zhou(周颖), Yonghui Zhou(周永惠), Yifang Yuan(袁亦方), Chunhua Chen(陈春华), Lili Zhang(张丽丽), Xiaoping Yang(杨晓萍), and Zhaorong Yang(杨昭荣). Chin. Phys. B, 2021, 30(7): 076201.
[8] Structural modulation and physical properties of cobalt-doped layered La2M5As3O2 (M= Cu, Ni) compounds
Lei Yang(杨蕾), Yan-Peng Song(宋艳鹏), Jun-Jie Wang(王俊杰), Xu Chen(陈旭), Hui-Jing Du(杜会静), and Jian-Gang Guo(郭建刚). Chin. Phys. B, 2021, 30(7): 076106.
[9] Structure and magnetic properties of RAlSi (R=light rare earth)
Tai Wang(王泰), Yongquan Guo(郭永权), and Cong Wang(王聪). Chin. Phys. B, 2021, 30(7): 075102.
[10] Novel rubidium polyfluorides with F3, F4, and F5 species
Ziyue Lin(林子越), Hongyu Yu(于洪雨), Hao Song(宋昊), Zihan Zhang(张子涵), Tianxiao Liang(梁天笑), Mingyang Du(杜明阳), and Defang Duan(段德芳). Chin. Phys. B, 2021, 30(6): 066102.
[11] Pressure-induced anomalous insulating behavior in frustrated iridate La3Ir3O11
Chun-Hua Chen(陈春华), Yong-Hui Zhou(周永惠), Ying Zhou(周颖), Yi-Fang Yuan(袁亦方), Chao An(安超), Xu-Liang Chen(陈绪亮), Zhao-Ming Tian(田召明), and Zhao-Rong Yang(杨昭荣). Chin. Phys. B, 2021, 30(6): 067402.
[12] Critical behavior and effect of Sr substitution in double perovskite Ca2CrSbO6
Yuan-Yuan Jiao(焦媛媛), Jian-Ping Sun(孙建平), and Qi Cui(崔琦). Chin. Phys. B, 2021, 30(3): 037501.
[13] Progress in functional studies of transition metal borides
Teng Ma(马腾), Pinwen Zhu(朱品文), and Xiaohui Yu(于晓辉). Chin. Phys. B, 2021, 30(10): 108103.
[14] Doping effect on the structure and physical properties of quasi-one-dimensional compounds Ba9Co3(Se1-xSx)15 (x = 0-0.2)
Lei Duan(段磊), Xian-Cheng Wang(望贤成), Jun Zhang(张俊), Jian-Fa Zhao(赵建发), Wen-Min Li(李文敏), Li-Peng Cao(曹立朋), Zhi-Wei Zhao(赵志伟), Changjiang Xiao(肖长江), Ying Ren(任瑛), Shun Wang(王顺), Jinlong Zhu(朱金龙), and Chang-Qing Jin(靳常青). Chin. Phys. B, 2021, 30(10): 106101.
[15] Ab initio study on crystal structure and phase stability of ZrC2 under high pressure
Yong-Liang Guo(郭永亮), Jun-Hong Wei(韦俊红), Xiao Liu(刘潇), Xue-Zhi Ke(柯学志), and Zhao-Yong Jiao(焦照勇). Chin. Phys. B, 2021, 30(1): 016101.
No Suggested Reading articles found!