Materials Data on Pr(NiO3)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319245· OSTI ID:1319245

Pr(NiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. There are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ni–O bond distances ranging from 1.97–2.04 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ 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: 1319245
• Report Number(s): mvc-14527
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-O-Pr
Pr(NiO3)2
crystal structure