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Title: Materials Data on K11Cd2Sb5 by Materials Project

Abstract

K11Cd2Sb5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.79 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.56–3.76 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four Sb3- atoms. The K–K bond length is 3.51 Å. There are a spread of K–Sb bond distances ranging from 3.56–3.88 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.52–3.80 Å. In the fifth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.83 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinatemore » geometry to one K1+ and five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.74–4.02 Å. In the seventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.66–3.90 Å. In the eighth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.64–3.85 Å. In the ninth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.64–3.92 Å. In the tenth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.60–4.02 Å. In the eleventh K1+ site, K1+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.46–3.54 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are two shorter (2.89 Å) and one longer (3.01 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are two shorter (2.90 Å) and one longer (2.99 Å) Cd–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom. In the third Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight K1+ and two Cd2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom. In the fifth Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom.« less

Publication Date:
Other Number(s):
mp-1194660
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; K11Cd2Sb5; Cd-K-Sb
OSTI Identifier:
1738958
DOI:
https://doi.org/10.17188/1738958

Citation Formats

The Materials Project. Materials Data on K11Cd2Sb5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738958.
The Materials Project. Materials Data on K11Cd2Sb5 by Materials Project. United States. doi:https://doi.org/10.17188/1738958
The Materials Project. 2020. "Materials Data on K11Cd2Sb5 by Materials Project". United States. doi:https://doi.org/10.17188/1738958. https://www.osti.gov/servlets/purl/1738958. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738958,
title = {Materials Data on K11Cd2Sb5 by Materials Project},
author = {The Materials Project},
abstractNote = {K11Cd2Sb5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.79 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.56–3.76 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four Sb3- atoms. The K–K bond length is 3.51 Å. There are a spread of K–Sb bond distances ranging from 3.56–3.88 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.52–3.80 Å. In the fifth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.83 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to one K1+ and five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.74–4.02 Å. In the seventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.66–3.90 Å. In the eighth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.64–3.85 Å. In the ninth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.64–3.92 Å. In the tenth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.60–4.02 Å. In the eleventh K1+ site, K1+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.46–3.54 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are two shorter (2.89 Å) and one longer (3.01 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are two shorter (2.90 Å) and one longer (2.99 Å) Cd–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom. In the third Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight K1+ and two Cd2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom. In the fifth Sb3- site, Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Cd2+ atom.},
doi = {10.17188/1738958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}