U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on In4AsP3 by Materials Project
Abstract
In4AsP3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four P+0.33- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.60 Å. In the second In1+ site, In1+ is bonded to one As3- and three P+0.33- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.65 Å. All In–P bond lengths are 2.59 Å. In the third In1+ site, In1+ is bonded to two equivalent As3- and two equivalent P+0.33- atoms to form corner-sharing InAs2P2 tetrahedra. Both In–As bond lengths are 2.64 Å. Both In–P bond lengths are 2.57 Å. As3- is bonded to four In1+ atoms to form AsIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight PIn4 tetrahedra. In the second P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with two equivalent AsIn4more »
- Publication Date:
- Other Number(s):
- mp-1223884
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-In-P; crystal structure; In4AsP3
- OSTI Identifier:
- 1719886
- DOI:
- https://doi.org/10.17188/1719886
Citation Formats
Materials Data on In4AsP3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1719886.
Materials Data on In4AsP3 by Materials Project. United States. doi:https://doi.org/10.17188/1719886
2019.
"Materials Data on In4AsP3 by Materials Project". United States. doi:https://doi.org/10.17188/1719886. https://www.osti.gov/servlets/purl/1719886. Pub date:Sat Jan 12 19:00:00 EST 2019
@article{osti_1719886,
title = {Materials Data on In4AsP3 by Materials Project},
abstractNote = {In4AsP3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four P+0.33- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.60 Å. In the second In1+ site, In1+ is bonded to one As3- and three P+0.33- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.65 Å. All In–P bond lengths are 2.59 Å. In the third In1+ site, In1+ is bonded to two equivalent As3- and two equivalent P+0.33- atoms to form corner-sharing InAs2P2 tetrahedra. Both In–As bond lengths are 2.64 Å. Both In–P bond lengths are 2.57 Å. As3- is bonded to four In1+ atoms to form AsIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight PIn4 tetrahedra. In the second P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra.},
doi = {10.17188/1719886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}