Materials Data on KLa5(CCl5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1276156· OSTI ID:1276156

KLa5(CCl5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.64 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.13 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to one C3- and seven Cl1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Cl bond distances ranging from 2.85–3.52 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.87–3.14 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.34 Å. There are a spread of La–Cl bond distances ranging from 2.86–3.25 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.10 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.48 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one K1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing ClKLa3 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one K1+ and three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three La3+ atoms. In the fifth Cl1- site, Cl1- is bonded to one K1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing ClKLa3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three La3+ atoms. In the seventh Cl1- site, Cl1- is bonded to one K1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing ClKLa3 tetrahedra. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and three La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing ClLa4 tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three La3+ 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: 1276156
• Report Number(s): mp-571240
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-K-La
KLa5(CCl5)2
crystal structure