Materials Data on Pr5(C2Br)3 by Materials Project

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

DOI:https://doi.org/10.17188/1713431· OSTI ID:1713431

Pr5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.53–2.78 Å. There are two shorter (3.12 Å) and one longer (3.22 Å) Pr–Br bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.51–2.81 Å. There are two shorter (3.13 Å) and one longer (3.18 Å) Pr–Br bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.45–2.74 Å. There are two shorter (3.05 Å) and one longer (3.28 Å) Pr–Br bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Pr–C bond distances ranging from 2.49–2.95 Å. The Pr–Br bond length is 3.53 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Pr–C bond distances ranging from 2.53–2.81 Å. Both Pr–Br bond lengths are 3.10 Å. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.31 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.32 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. The C–C bond length is 1.33 Å. In the sixth C2- site, C2- is bonded in a 6-coordinate geometry to five Pr3+ and one C2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third Br1- site, Br1- is bonded to five Pr3+ atoms to form distorted edge-sharing BrPr5 square pyramids.

• 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: 1713431
• Report Number(s): mp-1209658
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-C-Pr
Pr5(C2Br)3
crystal structure