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Title: Materials Data on In23Se28 by Materials Project

Abstract

In23Se28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.72–2.97 Å. In the second In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.69–2.98 Å. In the third In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.67–2.91 Å. In the fourth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fifth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edgemore » and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the sixth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.71–2.97 Å. In the seventh In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.69 Å) and one longer (2.81 Å) In–Se bond lengths. In the eighth In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.79 Å) In–Se bond lengths. In the ninth In+2.43+ site, In+2.43+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) In–Se bond lengths. In the tenth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–2.84 Å. In the eleventh In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.78–2.83 Å. In the twelfth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent InSe5 square pyramids, edges with four InSe6 octahedra, and an edgeedge with one InSe5 square pyramid. There are a spread of In–Se bond distances ranging from 2.75–2.84 Å. In the thirteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fourteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) In–Se bond lengths. In the fifteenth In+2.43+ site, In+2.43+ is bonded to five Se2- atoms to form distorted InSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–Se bond distances ranging from 2.67–3.39 Å. In the sixteenth In+2.43+ site, In+2.43+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.17–3.55 Å. In the seventeenth In+2.43+ site, In+2.43+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 3.09–3.20 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the fifth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to four In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to five In+2.43+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the thirteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fifteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the sixteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the nineteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225539
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; In23Se28; In-Se
OSTI Identifier:
1683911
DOI:
https://doi.org/10.17188/1683911

Citation Formats

The Materials Project. Materials Data on In23Se28 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683911.
The Materials Project. Materials Data on In23Se28 by Materials Project. United States. doi:https://doi.org/10.17188/1683911
The Materials Project. 2020. "Materials Data on In23Se28 by Materials Project". United States. doi:https://doi.org/10.17188/1683911. https://www.osti.gov/servlets/purl/1683911. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683911,
title = {Materials Data on In23Se28 by Materials Project},
author = {The Materials Project},
abstractNote = {In23Se28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.72–2.97 Å. In the second In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.69–2.98 Å. In the third In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.67–2.91 Å. In the fourth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fifth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the sixth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.71–2.97 Å. In the seventh In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.69 Å) and one longer (2.81 Å) In–Se bond lengths. In the eighth In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.79 Å) In–Se bond lengths. In the ninth In+2.43+ site, In+2.43+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) In–Se bond lengths. In the tenth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–2.84 Å. In the eleventh In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.78–2.83 Å. In the twelfth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent InSe5 square pyramids, edges with four InSe6 octahedra, and an edgeedge with one InSe5 square pyramid. There are a spread of In–Se bond distances ranging from 2.75–2.84 Å. In the thirteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fourteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) In–Se bond lengths. In the fifteenth In+2.43+ site, In+2.43+ is bonded to five Se2- atoms to form distorted InSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–Se bond distances ranging from 2.67–3.39 Å. In the sixteenth In+2.43+ site, In+2.43+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.17–3.55 Å. In the seventeenth In+2.43+ site, In+2.43+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 3.09–3.20 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the fifth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to four In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to five In+2.43+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the thirteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fifteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the sixteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the nineteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms.},
doi = {10.17188/1683911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}