Materials Data on Pr5C2Br9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1203790· OSTI ID:1203790

Pr5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.30 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one C3- and six Br1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.97–3.50 Å. In the third Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.26 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to one C3- and five Br1- atoms. The Pr–C bond length is 2.35 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.00–3.49 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ 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: 1203790
• Report Number(s): mp-29416
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-C-Pr
Pr5C2Br9
crystal structure