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

Title: Materials Data on K4Zr6CBr18 by Materials Project

Abstract

K4Zr6Br18C crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K4Zr6Br18C sheet oriented in the (0, -1, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of K–Br bond distances ranging from 2.60–3.49 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (2.56 Å) and one longer (3.28 Å) K–Br bond lengths. There are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.09–2.70 Å. In the second Zr3+ site, Zr3+ is bonded in a 1-coordinate geometry to one Zr3+, one C4-, and three Br1- atoms. The Zr–Zr bond length is 1.92 Å. The Zr–C bond length is 2.16 Å. There are a spread of Zr–Br bond distances ranging from 2.12–2.61 Å. In the third Zr3+ site, Zr3+ is bonded in a 5-coordinate geometry to one Zr3+, one C4-, and three Br1- atoms. The Zr–C bond length is 1.97 Å. There aremore » a spread of Zr–Br bond distances ranging from 2.31–2.64 Å. C4- is bonded in a distorted hexagonal planar geometry to four Zr3+ and two equivalent Br1- atoms. Both C–Br bond lengths are 2.21 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and one Zr3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr3+ and one Br1- atom. The Br–Br bond length is 2.13 Å. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Zr3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr3+ and one Br1- atom. The Br–Br bond length is 2.13 Å. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+, two Zr3+, and one C4- atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Zr3+ and two Br1- atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three K1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627575
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; K4Zr6CBr18; Br-C-K-Zr
OSTI Identifier:
1278887
DOI:
10.17188/1278887

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4Zr6CBr18 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1278887.
Persson, Kristin, & Project, Materials. Materials Data on K4Zr6CBr18 by Materials Project. United States. doi:10.17188/1278887.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on K4Zr6CBr18 by Materials Project". United States. doi:10.17188/1278887. https://www.osti.gov/servlets/purl/1278887. Pub date:Mon Jun 17 00:00:00 EDT 2013
@article{osti_1278887,
title = {Materials Data on K4Zr6CBr18 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4Zr6Br18C crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K4Zr6Br18C sheet oriented in the (0, -1, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of K–Br bond distances ranging from 2.60–3.49 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (2.56 Å) and one longer (3.28 Å) K–Br bond lengths. There are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.09–2.70 Å. In the second Zr3+ site, Zr3+ is bonded in a 1-coordinate geometry to one Zr3+, one C4-, and three Br1- atoms. The Zr–Zr bond length is 1.92 Å. The Zr–C bond length is 2.16 Å. There are a spread of Zr–Br bond distances ranging from 2.12–2.61 Å. In the third Zr3+ site, Zr3+ is bonded in a 5-coordinate geometry to one Zr3+, one C4-, and three Br1- atoms. The Zr–C bond length is 1.97 Å. There are a spread of Zr–Br bond distances ranging from 2.31–2.64 Å. C4- is bonded in a distorted hexagonal planar geometry to four Zr3+ and two equivalent Br1- atoms. Both C–Br bond lengths are 2.21 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and one Zr3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr3+ and one Br1- atom. The Br–Br bond length is 2.13 Å. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Zr3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr3+ and one Br1- atom. The Br–Br bond length is 2.13 Å. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+, two Zr3+, and one C4- atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Zr3+ and two Br1- atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three K1+ atoms.},
doi = {10.17188/1278887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {6}
}

Dataset:

Save / Share: