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

Title: Materials Data on InCuSe2 by Materials Project

Abstract

CuInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 0–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.« less

Authors:
Publication Date:
Other Number(s):
mp-676764
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; InCuSe2; Cu-In-Se
OSTI Identifier:
1283161
DOI:
https://doi.org/10.17188/1283161

Citation Formats

The Materials Project. Materials Data on InCuSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283161.
The Materials Project. Materials Data on InCuSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1283161
The Materials Project. 2020. "Materials Data on InCuSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1283161. https://www.osti.gov/servlets/purl/1283161. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1283161,
title = {Materials Data on InCuSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1283161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}