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Title: Materials Data on Ti2AsP by Materials Project

Abstract

Ti2AsP is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent As3- and three equivalent P3- atoms to form a mixture of corner, edge, and face-sharing TiAs3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. All Ti–As bond lengths are 2.54 Å. All Ti–P bond lengths are 2.56 Å. As3- is bonded to six equivalent Ti3+ atoms to form AsTi6 octahedra that share corners with six equivalent PTi6 pentagonal pyramids, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. P3- is bonded to six equivalent Ti3+ atoms to form distorted PTi6 pentagonal pyramids that share corners with six equivalent AsTi6 octahedra, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°.

Publication Date:
Other Number(s):
mp-1217114
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; Ti2AsP; As-P-Ti
OSTI Identifier:
1710029
DOI:
https://doi.org/10.17188/1710029

Citation Formats

The Materials Project. Materials Data on Ti2AsP by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710029.
The Materials Project. Materials Data on Ti2AsP by Materials Project. United States. doi:https://doi.org/10.17188/1710029
The Materials Project. 2020. "Materials Data on Ti2AsP by Materials Project". United States. doi:https://doi.org/10.17188/1710029. https://www.osti.gov/servlets/purl/1710029. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710029,
title = {Materials Data on Ti2AsP by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2AsP is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent As3- and three equivalent P3- atoms to form a mixture of corner, edge, and face-sharing TiAs3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. All Ti–As bond lengths are 2.54 Å. All Ti–P bond lengths are 2.56 Å. As3- is bonded to six equivalent Ti3+ atoms to form AsTi6 octahedra that share corners with six equivalent PTi6 pentagonal pyramids, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. P3- is bonded to six equivalent Ti3+ atoms to form distorted PTi6 pentagonal pyramids that share corners with six equivalent AsTi6 octahedra, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1710029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}