Electron density distribution and crystal structure of Ca1-x/2AlSi(N3-xOx):Eu2+(x∼ 0.11)

Abstract

Crystal structure of Ca1-x/2AlSi(N3-xOx):Eu2+(x∼ 0.11) has been characterized using an X-ray powder diffractometer and a transmission electron microscope equipped with an energy dispersive X-ray analyzer (EDX) and an electron energy loss spectrometer (EELS). The title compound is orthorhombic with space groupCmc21,Z= 4, unit-cell dimensionsa= 0.979780(7) nm,b= 0.565197(4) nm,c= 0.506356(3) nm, andV= 0.280404(3) nm3. The atom ratio Al:Si was determined to be 1:1 by EDX, and the presence of O atoms in the crystal structure was confirmed by EELS. Thex-value and the atomic coordinates of the final structural model were determined by the Rietveld method. The maximum-entropy methods-based pattern fitting (MPF) method was used to confirm the validity of the structural model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from MPF areRwp= 9.18%,S= 1.17,Rp= 6.77%,RB= 1.91%, andRF= 0.86%. Atomic arrangements of the final structural model are in an excellent agreement with the three dimensional electron-density distributions determined by MPF.