Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (1, 1, -1) direction. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fifth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are five shorter (2.88 Å) and one longer (2.91 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.91 Å. In the seventh Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.90 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms.