Materials Data on Pr3TiCl5O4 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757712· OSTI ID:1757712

Pr3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.27 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.28 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.28 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.29 Å. There are a spread of Pr–Cl bond distances ranging from 3.00–3.42 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.04 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.35 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Pr3+, two O2-, and six Cl1- atoms. There are two shorter (3.46 Å) and two longer (3.49 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- 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: 1757712
• Report Number(s): mp-1209739
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-O-Pr-Ti
Pr3TiCl5O4
crystal structure