Materials Data on CeSiAs3 by Materials Project

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

DOI:https://doi.org/10.17188/1685331· OSTI ID:1685331

CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.05–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a 7-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms. There are a spread of As–As bond distances ranging from 2.74–3.05 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 4-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms.

• 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: 1685331
• Report Number(s): mp-1204796
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ce-Si
CeSiAs3
crystal structure