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Title: Materials Data on Tb(ZnP)3 by Materials Project

Abstract

Tb(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent TbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Tb–P bond lengths are 2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent TbP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Tb3+ and three equivalent Zn2+ atoms to form PTb3Zn3 octahedra that share corners with three equivalent PTb3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PTb3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the secondmore » P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PTb3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.« less

Authors:
Publication Date:
Other Number(s):
mp-1208551
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; Tb(ZnP)3; P-Tb-Zn
OSTI Identifier:
1652897
DOI:
https://doi.org/10.17188/1652897

Citation Formats

The Materials Project. Materials Data on Tb(ZnP)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652897.
The Materials Project. Materials Data on Tb(ZnP)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652897
The Materials Project. 2020. "Materials Data on Tb(ZnP)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652897. https://www.osti.gov/servlets/purl/1652897. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652897,
title = {Materials Data on Tb(ZnP)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent TbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Tb–P bond lengths are 2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent TbP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Tb3+ and three equivalent Zn2+ atoms to form PTb3Zn3 octahedra that share corners with three equivalent PTb3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PTb3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PTb3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.},
doi = {10.17188/1652897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}