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Title: Materials Data on Li2ZnCdP2 by Materials Project

Abstract

Li2CdZnP2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.71 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.55 Å) Li–P bond lengths. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.65 Å) Cd–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners withmore » four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.55 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, three equivalent Cd2+, and one Zn2+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, one Cd2+, and three equivalent Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222618
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; Li2ZnCdP2; Cd-Li-P-Zn
OSTI Identifier:
1685142
DOI:
https://doi.org/10.17188/1685142

Citation Formats

The Materials Project. Materials Data on Li2ZnCdP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685142.
The Materials Project. Materials Data on Li2ZnCdP2 by Materials Project. United States. doi:https://doi.org/10.17188/1685142
The Materials Project. 2020. "Materials Data on Li2ZnCdP2 by Materials Project". United States. doi:https://doi.org/10.17188/1685142. https://www.osti.gov/servlets/purl/1685142. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1685142,
title = {Materials Data on Li2ZnCdP2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CdZnP2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.71 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.55 Å) Li–P bond lengths. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.65 Å) Cd–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.55 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, three equivalent Cd2+, and one Zn2+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, one Cd2+, and three equivalent Zn2+ atoms.},
doi = {10.17188/1685142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}