Materials Data on Pr5(SiN3)3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744613· OSTI ID:1744613

Pr5(SiN3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven N3- atoms to form PrN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent PrN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.50–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.45–3.09 Å. In the third Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.38–2.91 Å. In the fourth Pr3+ site, Pr3+ is bonded to six N3- atoms to form distorted PrN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one PrN6 octahedra, and edges with two equivalent PrN7 pentagonal bipyramids. There are a spread of Pr–N bond distances ranging from 2.40–2.79 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent PrN6 octahedra, corners with two equivalent PrN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent PrN7 pentagonal bipyramids. There is three shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent PrN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent PrN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four Pr3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Pr3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Pr3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Pr3+ and one Si4+ 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: 1744613
• Report Number(s): mp-1200944
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Pr-Si
Pr5(SiN3)3
crystal structure