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Title: Materials Data on K3Na2SnBi3 by Materials Project

Abstract

K3Na2SnBi3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 4.03 Å. There are a spread of K–Bi bond distances ranging from 3.72–3.96 Å. In the second K site, K is bonded in a 5-coordinate geometry to two equivalent Sn and five Bi atoms. Both K–Sn bond lengths are 3.94 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.88 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to one Sn and four equivalent Bi atoms to form distorted NaSnBi4 tetrahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, a cornercorner with one NaSn3Bi4 tetrahedra, an edgeedge with one SnK4Na4Bi4 cuboctahedra, and edges with five NaSnBi4 tetrahedra. The Na–Sn bond length is 3.72 Å. There are two shorter (3.20 Å) and two longer (3.42 Å) Na–Bi bond lengths. In the second Na site, Na is bonded to three equivalent Sn and four Bi atoms to form distorted NaSn3Bi4 tetrahedra that share corners with three NaSnBi4 tetrahedra, edges with threemore » equivalent SnK4Na4Bi4 cuboctahedra, edges with three equivalent NaSnBi4 tetrahedra, and faces with two equivalent NaSn3Bi4 tetrahedra. There are two shorter (3.64 Å) and one longer (3.72 Å) Na–Sn bond lengths. There are two shorter (3.17 Å) and two longer (3.25 Å) Na–Bi bond lengths. Sn is bonded to four K, four Na, and four Bi atoms to form distorted SnK4Na4Bi4 cuboctahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, corners with two equivalent NaSnBi4 tetrahedra, edges with four NaSnBi4 tetrahedra, and faces with two equivalent SnK4Na4Bi4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.10 Å) Sn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five K, two equivalent Na, and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to five K, three Na, and one Sn atom.« less

Publication Date:
Other Number(s):
mp-568329
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; K3Na2SnBi3; Bi-K-Na-Sn
OSTI Identifier:
1274371
DOI:
https://doi.org/10.17188/1274371

Citation Formats

The Materials Project. Materials Data on K3Na2SnBi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274371.
The Materials Project. Materials Data on K3Na2SnBi3 by Materials Project. United States. doi:https://doi.org/10.17188/1274371
The Materials Project. 2020. "Materials Data on K3Na2SnBi3 by Materials Project". United States. doi:https://doi.org/10.17188/1274371. https://www.osti.gov/servlets/purl/1274371. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274371,
title = {Materials Data on K3Na2SnBi3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Na2SnBi3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 4.03 Å. There are a spread of K–Bi bond distances ranging from 3.72–3.96 Å. In the second K site, K is bonded in a 5-coordinate geometry to two equivalent Sn and five Bi atoms. Both K–Sn bond lengths are 3.94 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.88 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to one Sn and four equivalent Bi atoms to form distorted NaSnBi4 tetrahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, a cornercorner with one NaSn3Bi4 tetrahedra, an edgeedge with one SnK4Na4Bi4 cuboctahedra, and edges with five NaSnBi4 tetrahedra. The Na–Sn bond length is 3.72 Å. There are two shorter (3.20 Å) and two longer (3.42 Å) Na–Bi bond lengths. In the second Na site, Na is bonded to three equivalent Sn and four Bi atoms to form distorted NaSn3Bi4 tetrahedra that share corners with three NaSnBi4 tetrahedra, edges with three equivalent SnK4Na4Bi4 cuboctahedra, edges with three equivalent NaSnBi4 tetrahedra, and faces with two equivalent NaSn3Bi4 tetrahedra. There are two shorter (3.64 Å) and one longer (3.72 Å) Na–Sn bond lengths. There are two shorter (3.17 Å) and two longer (3.25 Å) Na–Bi bond lengths. Sn is bonded to four K, four Na, and four Bi atoms to form distorted SnK4Na4Bi4 cuboctahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, corners with two equivalent NaSnBi4 tetrahedra, edges with four NaSnBi4 tetrahedra, and faces with two equivalent SnK4Na4Bi4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.10 Å) Sn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five K, two equivalent Na, and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to five K, three Na, and one Sn atom.},
doi = {10.17188/1274371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}