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

Title: Materials Data on Sc6AgTe2 by Materials Project

Abstract

Sc6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Sc–Ag bond length is 3.21 Å. The Sc–Te bond length is 2.98 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to three equivalent Ag and two equivalent Te atoms to form distorted ScAg3Te2 trigonal bipyramids that share corners with two equivalent ScAg2Te3 square pyramids, edges with three equivalent ScAg2Te3 square pyramids, and edges with four equivalent ScAg3Te2 trigonal bipyramids. There are two shorter (2.90 Å) and one longer (3.02 Å) Sc–Ag bond lengths. Both Sc–Te bond lengths are 3.00 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Sc–Ag bond lengths are 2.86 Å. The Sc–Te bond length is 3.00 Å. In the fifth Sc site, Sc is bonded to two equivalent Ag and three Te atoms tomore » form distorted ScAg2Te3 square pyramids that share corners with two equivalent ScAg3Te2 trigonal bipyramids, edges with two equivalent ScAg2Te3 square pyramids, and edges with three equivalent ScAg3Te2 trigonal bipyramids. Both Sc–Ag bond lengths are 2.85 Å. There are one shorter (2.93 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Sc–Ag bond length is 3.37 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.15 Å. Ag is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-30203
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; Sc6AgTe2; Ag-Sc-Te
OSTI Identifier:
1204617
DOI:
https://doi.org/10.17188/1204617

Citation Formats

The Materials Project. Materials Data on Sc6AgTe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204617.
The Materials Project. Materials Data on Sc6AgTe2 by Materials Project. United States. doi:https://doi.org/10.17188/1204617
The Materials Project. 2020. "Materials Data on Sc6AgTe2 by Materials Project". United States. doi:https://doi.org/10.17188/1204617. https://www.osti.gov/servlets/purl/1204617. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204617,
title = {Materials Data on Sc6AgTe2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Sc–Ag bond length is 3.21 Å. The Sc–Te bond length is 2.98 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to three equivalent Ag and two equivalent Te atoms to form distorted ScAg3Te2 trigonal bipyramids that share corners with two equivalent ScAg2Te3 square pyramids, edges with three equivalent ScAg2Te3 square pyramids, and edges with four equivalent ScAg3Te2 trigonal bipyramids. There are two shorter (2.90 Å) and one longer (3.02 Å) Sc–Ag bond lengths. Both Sc–Te bond lengths are 3.00 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Sc–Ag bond lengths are 2.86 Å. The Sc–Te bond length is 3.00 Å. In the fifth Sc site, Sc is bonded to two equivalent Ag and three Te atoms to form distorted ScAg2Te3 square pyramids that share corners with two equivalent ScAg3Te2 trigonal bipyramids, edges with two equivalent ScAg2Te3 square pyramids, and edges with three equivalent ScAg3Te2 trigonal bipyramids. Both Sc–Ag bond lengths are 2.85 Å. There are one shorter (2.93 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Sc–Ag bond length is 3.37 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.15 Å. Ag is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.},
doi = {10.17188/1204617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}