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Title: Materials Data on Zr2SbP by Materials Project

Abstract

Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, face, and corner-sharing ZrSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Zr–Sb bond lengths are 2.97 Å. All Zr–P bond lengths are 2.61 Å. Sb3- is bonded to six equivalent Zr3+ atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent PZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P3- is bonded to six equivalent Zr3+ atoms to form PZr6 octahedra that share corners with six equivalent SbZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5137
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2SbP; P-Sb-Zr
OSTI Identifier:
1263099
DOI:
10.17188/1263099

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2SbP by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263099.
Persson, Kristin, & Project, Materials. Materials Data on Zr2SbP by Materials Project. United States. doi:10.17188/1263099.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2SbP by Materials Project". United States. doi:10.17188/1263099. https://www.osti.gov/servlets/purl/1263099. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1263099,
title = {Materials Data on Zr2SbP by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, face, and corner-sharing ZrSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Zr–Sb bond lengths are 2.97 Å. All Zr–P bond lengths are 2.61 Å. Sb3- is bonded to six equivalent Zr3+ atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent PZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P3- is bonded to six equivalent Zr3+ atoms to form PZr6 octahedra that share corners with six equivalent SbZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids.},
doi = {10.17188/1263099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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