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

Title: Materials Data on KSr2Cd2Sb3 by Materials Project

Abstract

KSr2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.47–4.03 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two equivalent SrSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.39–3.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent SrSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Cd–Sb bond distances ranging from 2.92–3.04 Å. Inmore » the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent SrSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.87–3.14 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Sr2+, and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent K1+, four Sr2+, and two Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Sr2+ and three Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-866639
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KSr2Cd2Sb3; Cd-K-Sb-Sr
OSTI Identifier:
1311637
DOI:
https://doi.org/10.17188/1311637

Citation Formats

The Materials Project. Materials Data on KSr2Cd2Sb3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1311637.
The Materials Project. Materials Data on KSr2Cd2Sb3 by Materials Project. United States. doi:https://doi.org/10.17188/1311637
The Materials Project. 2017. "Materials Data on KSr2Cd2Sb3 by Materials Project". United States. doi:https://doi.org/10.17188/1311637. https://www.osti.gov/servlets/purl/1311637. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1311637,
title = {Materials Data on KSr2Cd2Sb3 by Materials Project},
author = {The Materials Project},
abstractNote = {KSr2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.47–4.03 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two equivalent SrSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.39–3.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent SrSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Cd–Sb bond distances ranging from 2.92–3.04 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent SrSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.87–3.14 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Sr2+, and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent K1+, four Sr2+, and two Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Sr2+ and three Cd2+ atoms.},
doi = {10.17188/1311637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}