Materials Data on Ce10Si8O3 by Materials Project
Ce10Si8O3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted bent 150 degrees geometry to six Si3- and two equivalent O2- atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.74 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted linear geometry to four Si3- and two equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.06 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.25 Å. In the third Ce3+ site, Ce3+ is bonded to twelve equivalent Si3- atoms to form face-sharing CeSi12 cuboctahedra. All Ce–Si bond lengths are 3.26 Å. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to nine Ce3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven Ce3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.36 Å. O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.