Materials Data on KLa5(CCl5)2 by Materials Project
Abstract
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 ofmore »
- Publication Date:
- Other Number(s):
- mp-571240
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; KLa5(CCl5)2; C-Cl-K-La
- OSTI Identifier:
- 1276156
- DOI:
- 10.17188/1276156
Citation Formats
The Materials Project. Materials Data on KLa5(CCl5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276156.
The Materials Project. Materials Data on KLa5(CCl5)2 by Materials Project. United States. doi:10.17188/1276156.
The Materials Project. 2020.
"Materials Data on KLa5(CCl5)2 by Materials Project". United States. doi:10.17188/1276156. https://www.osti.gov/servlets/purl/1276156. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276156,
title = {Materials Data on KLa5(CCl5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1276156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}