DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LaP5Cl18O17 by Materials Project

Abstract

LaP5O17Cl18 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two LaP5O17Cl18 clusters. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.51–2.71 Å. There are five inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the third P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fifth P site, P ismore » bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the second O site, O is bonded in a distorted linear geometry to one La and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.51 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.50 Å. In the ninth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a distorted water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are eighteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventeenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.« less

Publication Date:
Other Number(s):
mp-565354
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; LaP5Cl18O17; Cl-La-O-P
OSTI Identifier:
1272478
DOI:
https://doi.org/10.17188/1272478

Citation Formats

The Materials Project. Materials Data on LaP5Cl18O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272478.
The Materials Project. Materials Data on LaP5Cl18O17 by Materials Project. United States. doi:https://doi.org/10.17188/1272478
The Materials Project. 2020. "Materials Data on LaP5Cl18O17 by Materials Project". United States. doi:https://doi.org/10.17188/1272478. https://www.osti.gov/servlets/purl/1272478. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1272478,
title = {Materials Data on LaP5Cl18O17 by Materials Project},
author = {The Materials Project},
abstractNote = {LaP5O17Cl18 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two LaP5O17Cl18 clusters. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.51–2.71 Å. There are five inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the third P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fifth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the second O site, O is bonded in a distorted linear geometry to one La and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.51 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.50 Å. In the ninth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a distorted water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are eighteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventeenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1272478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}