Materials Data on PrSiAs3 by Materials Project

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

DOI:https://doi.org/10.17188/1653767· OSTI ID:1653767

PrSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.30 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 Pr3+ 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 Pr3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent As+2.33- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) As–As bond lengths. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four Pr3+ 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: 1653767
• Report Number(s): mp-1202224
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Pr-Si
PrSiAs3
crystal structure