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

Title: Materials Data on BaCe(SnSe3)2 by Materials Project

Abstract

BaCe(SnSe3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.56 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.15 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.24 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.11 Å. In the second Sn3+ site, Sn3+ is bonded to six Se2- atoms to form edge-sharing SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.74–2.85 Å.more » In the third Sn3+ site, Sn3+ is bonded to five Se2- atoms to form corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.66–2.73 Å. In the fourth Sn3+ site, Sn3+ is bonded to five Se2- atoms to form corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.59–2.77 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form distorted SeBa2Sn3 square pyramids that share corners with eight SeBa2Ce2Sn square pyramids, edges with five SeBa2Sn3 square pyramids, and a faceface with one SeBa2Ce2Sn square pyramid. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SeBa2Ce2Sn square pyramids that share corners with nine SeBa2Sn3 square pyramids, edges with five SeBa2Sn3 square pyramids, and a faceface with one SeBa2Ce2Sn square pyramid. In the third Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form SeBa2Ce2Sn square pyramids that share corners with eight SeBa2Sn3 square pyramids, edges with five SeBa2Ce2Sn square pyramids, and a faceface with one SeBa2Sn3 square pyramid. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce4+ and one Sn3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ce4+ and three Sn3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SeBa2Ce2Sn square pyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa2Ce2Sn square pyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form a mixture of edge and corner-sharing SeBa2Sn3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SeBa2Ce2Sn square pyramids that share corners with ten SeBa2Sn3 square pyramids, edges with five SeBa2Ce2Sn square pyramids, and faces with two SeBa2Ce2Sn square pyramids.« less

Publication Date:
Other Number(s):
mp-1195945
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; BaCe(SnSe3)2; Ba-Ce-Se-Sn
OSTI Identifier:
1705391
DOI:
https://doi.org/10.17188/1705391

Citation Formats

The Materials Project. Materials Data on BaCe(SnSe3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705391.
The Materials Project. Materials Data on BaCe(SnSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705391
The Materials Project. 2019. "Materials Data on BaCe(SnSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705391. https://www.osti.gov/servlets/purl/1705391. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705391,
title = {Materials Data on BaCe(SnSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCe(SnSe3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.56 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.15 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.24 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.11 Å. In the second Sn3+ site, Sn3+ is bonded to six Se2- atoms to form edge-sharing SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.74–2.85 Å. In the third Sn3+ site, Sn3+ is bonded to five Se2- atoms to form corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.66–2.73 Å. In the fourth Sn3+ site, Sn3+ is bonded to five Se2- atoms to form corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.59–2.77 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form distorted SeBa2Sn3 square pyramids that share corners with eight SeBa2Ce2Sn square pyramids, edges with five SeBa2Sn3 square pyramids, and a faceface with one SeBa2Ce2Sn square pyramid. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SeBa2Ce2Sn square pyramids that share corners with nine SeBa2Sn3 square pyramids, edges with five SeBa2Sn3 square pyramids, and a faceface with one SeBa2Ce2Sn square pyramid. In the third Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form SeBa2Ce2Sn square pyramids that share corners with eight SeBa2Sn3 square pyramids, edges with five SeBa2Ce2Sn square pyramids, and a faceface with one SeBa2Sn3 square pyramid. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce4+ and one Sn3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ce4+ and three Sn3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ba2+, one Ce4+, and two equivalent Sn3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SeBa2Ce2Sn square pyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa2Ce2Sn square pyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent Ba2+ and three Sn3+ atoms to form a mixture of edge and corner-sharing SeBa2Sn3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Ce4+, and one Sn3+ atom to form distorted SeBa2Ce2Sn square pyramids that share corners with ten SeBa2Sn3 square pyramids, edges with five SeBa2Ce2Sn square pyramids, and faces with two SeBa2Ce2Sn square pyramids.},
doi = {10.17188/1705391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}