Materials Data on Y4C5 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313237· OSTI ID:1313237

Y4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C+2.40- atoms to form YC5 trigonal bipyramids that share corners with two equivalent CY5C octahedra, corners with four equivalent YC5 trigonal bipyramids, and edges with two equivalent YC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Y–C bond distances ranging from 2.42–2.70 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Y–C bond distances ranging from 2.45–2.90 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with four equivalent CY5C octahedra and edges with six CY6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Y3+ and one C+2.40- atom to form CY5C octahedra that share corners with six CY6 octahedra, corners with two equivalent YC5 trigonal bipyramids, and edges with six CY6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Y3+ and one C+2.40- atom.

• 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: 1313237
• Report Number(s): mp-9459
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Y
Y4C5
crystal structure