Materials Data on Ce2Si3Pd by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1679472· OSTI ID:1679472

Ce2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent CeSi8 hexagonal bipyramids, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with two equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.18 Å) and four longer (3.19 Å) Ce–Si bond lengths. In the second Ce4+ site, Ce4+ is bonded to twelve equivalent Si4- atoms to form CeSi12 cuboctahedra that share edges with twelve equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with six equivalent CeSi8 hexagonal bipyramids. There are six shorter (3.14 Å) and six longer (3.16 Å) Ce–Si bond lengths. Pd4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pd–Si bond lengths are 2.41 Å. Si4- is bonded in a 1-coordinate geometry to six Ce4+, one Pd4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1679472
• Report Number(s): mp-1214025
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Pd-Si
Ce2Si3Pd
crystal structure