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Title: Materials Data on K2NbCl3 by Materials Project

Abstract

K2NbCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to two Cl atoms. There are one shorter (3.27 Å) and one longer (3.64 Å) K–Cl bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.26 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 2.98–3.40 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.26 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.31 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.43 Å. In the seventh K site, K is bonded in a 5-coordinate geometrymore » to five Cl atoms. There are a spread of K–Cl bond distances ranging from 2.99–3.49 Å. In the eighth K site, K is bonded in a 3-coordinate geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 2.99–3.74 Å. In the ninth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.28 Å. In the tenth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.69 Å. In the eleventh K site, K is bonded in a 4-coordinate geometry to one Nb and three Cl atoms. The K–Nb bond length is 3.80 Å. There are a spread of K–Cl bond distances ranging from 3.04–3.36 Å. In the twelfth K site, K is bonded in a 1-coordinate geometry to three Cl atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.64 Å. In the thirteenth K site, K is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.39 Å. In the fourteenth K site, K is bonded in a 5-coordinate geometry to one Nb and four Cl atoms. The K–Nb bond length is 3.67 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.38 Å. In the fifteenth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.37 Å. In the sixteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.01–3.23 Å. In the seventeenth K site, K is bonded in a distorted see-saw-like geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. In the eighteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.58 Å. In the nineteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.01–3.38 Å. In the twentieth K site, K is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.27 Å. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.61 Å. In the second Nb site, Nb is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.59 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.64 Å. In the fourth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifth Nb site, Nb is bonded in a distorted T-shaped geometry to three Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.51–2.56 Å. In the sixth Nb site, Nb is bonded in a distorted water-like geometry to one K and two Cl atoms. There are one shorter (2.52 Å) and one longer (2.57 Å) Nb–Cl bond lengths. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.53–2.87 Å. In the eighth Nb site, Nb is bonded in a distorted bent 120 degrees geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Nb–Cl bond lengths. In the ninth Nb site, Nb is bonded in a 2-coordinate geometry to one K and two Cl atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Nb–Cl bond lengths. In the tenth Nb site, Nb is bonded in a distorted square co-planar geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.54–2.72 Å. There are thirty inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Nb atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two K and one Nb atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and one Nb atom. In the fourth Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Nb atom. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one Nb atom. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one Nb atom. In the seventh Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three K and one Nb atom. In the eighth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Nb atoms. In the ninth Cl site, Cl is bonded to three K and two Nb atoms to form a mixture of distorted edge and corner-sharing ClK3Nb2 trigonal bipyramids. In the tenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the eleventh Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the twelfth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of face, edge, and corner-sharing ClK4Nb square pyramids. In the thirteenth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb trigonal bipyramids. In the fourteenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the fifteenth Cl site, Cl is bonded to four K and one Nb atom to form ClK4Nb square pyramids that share corners with two equivalent ClK4Nb square pyramids, edges with two ClK4Nb square pyramids, an edgeedge with one ClK3Nb2 trigonal bipyramid, and a faceface with one ClK4Nb square pyramid. In the sixteenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the seventeenth Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Nb atom. In the eighteenth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted edge and corner-sharing ClK4Nb trigonal bipyramids. In the nineteenth Cl site, Cl is bonded in a distorted T-shaped geometry to two K and one Nb atom. In the twentieth Cl site, Cl is bonded to four K and one Nb atom to form ClK4Nb square pyramids that share corners with two equivalent ClK4Nb square pyramids, corners with two equivalent ClK3Nb2 trigonal bipyramids, edges with two ClK4Nb square pyramids, and a faceface with one ClK4Nb square pyramid. In the twenty-first Cl site, Cl is bonded to four K and one Nb atom to form a mixture of edge and corner-sharing ClK4Nb square pyramids. In the twenty-second Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-third Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the twenty-fourth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-fifth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-sixth Cl site, Cl is bonded in a 3-coordinate geometry to two K and one Nb atom. In the twenty-seventh Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb trigonal bipyramids. In the twenty-eighth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb square pyramids. In the twenty-ninth Cl site, Cl is bonded in a 4-coordinate geometry to four K atoms. In the thirtieth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three K and one Nb atom.« less

Publication Date:
Other Number(s):
mp-674326
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; K2NbCl3; Cl-K-Nb
OSTI Identifier:
1282456
DOI:
10.17188/1282456

Citation Formats

The Materials Project. Materials Data on K2NbCl3 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1282456.
The Materials Project. Materials Data on K2NbCl3 by Materials Project. United States. doi:10.17188/1282456.
The Materials Project. 2013. "Materials Data on K2NbCl3 by Materials Project". United States. doi:10.17188/1282456. https://www.osti.gov/servlets/purl/1282456. Pub date:Sat Oct 26 00:00:00 EDT 2013
@article{osti_1282456,
title = {Materials Data on K2NbCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NbCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to two Cl atoms. There are one shorter (3.27 Å) and one longer (3.64 Å) K–Cl bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.26 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 2.98–3.40 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.26 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.31 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.43 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 2.99–3.49 Å. In the eighth K site, K is bonded in a 3-coordinate geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 2.99–3.74 Å. In the ninth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.28 Å. In the tenth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.69 Å. In the eleventh K site, K is bonded in a 4-coordinate geometry to one Nb and three Cl atoms. The K–Nb bond length is 3.80 Å. There are a spread of K–Cl bond distances ranging from 3.04–3.36 Å. In the twelfth K site, K is bonded in a 1-coordinate geometry to three Cl atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.64 Å. In the thirteenth K site, K is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.39 Å. In the fourteenth K site, K is bonded in a 5-coordinate geometry to one Nb and four Cl atoms. The K–Nb bond length is 3.67 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.38 Å. In the fifteenth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.37 Å. In the sixteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.01–3.23 Å. In the seventeenth K site, K is bonded in a distorted see-saw-like geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. In the eighteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.58 Å. In the nineteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.01–3.38 Å. In the twentieth K site, K is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.27 Å. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.61 Å. In the second Nb site, Nb is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.59 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.64 Å. In the fourth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifth Nb site, Nb is bonded in a distorted T-shaped geometry to three Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.51–2.56 Å. In the sixth Nb site, Nb is bonded in a distorted water-like geometry to one K and two Cl atoms. There are one shorter (2.52 Å) and one longer (2.57 Å) Nb–Cl bond lengths. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.53–2.87 Å. In the eighth Nb site, Nb is bonded in a distorted bent 120 degrees geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Nb–Cl bond lengths. In the ninth Nb site, Nb is bonded in a 2-coordinate geometry to one K and two Cl atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Nb–Cl bond lengths. In the tenth Nb site, Nb is bonded in a distorted square co-planar geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.54–2.72 Å. There are thirty inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Nb atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two K and one Nb atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and one Nb atom. In the fourth Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Nb atom. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one Nb atom. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one Nb atom. In the seventh Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three K and one Nb atom. In the eighth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Nb atoms. In the ninth Cl site, Cl is bonded to three K and two Nb atoms to form a mixture of distorted edge and corner-sharing ClK3Nb2 trigonal bipyramids. In the tenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the eleventh Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the twelfth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of face, edge, and corner-sharing ClK4Nb square pyramids. In the thirteenth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb trigonal bipyramids. In the fourteenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the fifteenth Cl site, Cl is bonded to four K and one Nb atom to form ClK4Nb square pyramids that share corners with two equivalent ClK4Nb square pyramids, edges with two ClK4Nb square pyramids, an edgeedge with one ClK3Nb2 trigonal bipyramid, and a faceface with one ClK4Nb square pyramid. In the sixteenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the seventeenth Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Nb atom. In the eighteenth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted edge and corner-sharing ClK4Nb trigonal bipyramids. In the nineteenth Cl site, Cl is bonded in a distorted T-shaped geometry to two K and one Nb atom. In the twentieth Cl site, Cl is bonded to four K and one Nb atom to form ClK4Nb square pyramids that share corners with two equivalent ClK4Nb square pyramids, corners with two equivalent ClK3Nb2 trigonal bipyramids, edges with two ClK4Nb square pyramids, and a faceface with one ClK4Nb square pyramid. In the twenty-first Cl site, Cl is bonded to four K and one Nb atom to form a mixture of edge and corner-sharing ClK4Nb square pyramids. In the twenty-second Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-third Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the twenty-fourth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-fifth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-sixth Cl site, Cl is bonded in a 3-coordinate geometry to two K and one Nb atom. In the twenty-seventh Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb trigonal bipyramids. In the twenty-eighth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb square pyramids. In the twenty-ninth Cl site, Cl is bonded in a 4-coordinate geometry to four K atoms. In the thirtieth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three K and one Nb atom.},
doi = {10.17188/1282456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {10}
}

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