Materials Data on LaSiAs3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1265012· OSTI ID:1265012

LaSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.10–3.41 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.09–3.37 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 2.34–2.39 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 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As+2.33- atoms. Both As–As bond lengths are 2.56 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four La3+ and two 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: 1265012
• Report Number(s): mp-541249
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-La-Si
LaSiAs3
crystal structure