Here we show the effect of Li chemical pressure on the structure of layered polymorphs with LiNiB composition:RT-LiNiB(room temperature polymorph)and HT-LiNiB(high temperature polymorph),resulting in stabilization of ...Here we show the effect of Li chemical pressure on the structure of layered polymorphs with LiNiB composition:RT-LiNiB(room temperature polymorph)and HT-LiNiB(high temperature polymorph),resulting in stabilization of the novel RT-Li_(1+x)NiB(x∼0.17)and HT-Li_(1+y)NiB(y∼0.06)phases.Depending on the synthesis temperature and initial Li content,precisely controlled via hydride route synthesis,[NiB]layers undergo structural deformations,allowing for extra Li atoms to be accommodated between the layers.In situ variable temperature synchrotron and time-dependent laboratory powder X-ray diffraction studies suggest Li step-wise deintercalation processes:RT-Li_(1+x)NiB→RT-LiNiB(high temp.)→LiNi_(3)B_(1.8)→binary Ni borides and HT-Li_(1+y)NiB→HT-LiNiB(high temp.)→LiNi_(3)B_(1.8)→binary Ni borides.Quantum chemistry calculations and solid state^(7)Li and^(11)B NMR spectroscopy shed light on the complexity of real superstructures of these compounds determined from high resolution synchrotron powder diffraction data.展开更多
基金Financial support from the National Science Foundation(DMR-1944551)CAREER award is gratefully acknowledgedsupported by the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences,Materials Science and Engineering Division+5 种基金The Ames Laboratory is operated for the U.S.Department of Energy by Iowa State University under contract#DE-AC02-07CH11358supported by the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences,Materials Science and Engineering Division including a grant of computer time at the National Energy Research Scientific Computing Centre(NERSC)in Berkeley,CAsupported by NSF Awards No.EAR-1918134 and No.EAR-1918126supported by NSF Awards No.EAR-1918134supported by the Gordon and Betty Moore Foundation’s EPiQS Initiative through Grant GBMF4411Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,under contract no.DE-AC02-06CH11357.
文摘Here we show the effect of Li chemical pressure on the structure of layered polymorphs with LiNiB composition:RT-LiNiB(room temperature polymorph)and HT-LiNiB(high temperature polymorph),resulting in stabilization of the novel RT-Li_(1+x)NiB(x∼0.17)and HT-Li_(1+y)NiB(y∼0.06)phases.Depending on the synthesis temperature and initial Li content,precisely controlled via hydride route synthesis,[NiB]layers undergo structural deformations,allowing for extra Li atoms to be accommodated between the layers.In situ variable temperature synchrotron and time-dependent laboratory powder X-ray diffraction studies suggest Li step-wise deintercalation processes:RT-Li_(1+x)NiB→RT-LiNiB(high temp.)→LiNi_(3)B_(1.8)→binary Ni borides and HT-Li_(1+y)NiB→HT-LiNiB(high temp.)→LiNi_(3)B_(1.8)→binary Ni borides.Quantum chemistry calculations and solid state^(7)Li and^(11)B NMR spectroscopy shed light on the complexity of real superstructures of these compounds determined from high resolution synchrotron powder diffraction data.
