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Title: Materials Data on TiAs2O7 by Materials Project

Abstract

TiAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six AsO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There is three shorter (1.70 Å) and one longer (1.78 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There is three shorter (1.70 Å) and one longer (1.78 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+more » and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17196
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; TiAs2O7; As-O-Ti
OSTI Identifier:
1192386
DOI:
https://doi.org/10.17188/1192386

Citation Formats

The Materials Project. Materials Data on TiAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192386.
The Materials Project. Materials Data on TiAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192386
The Materials Project. 2020. "Materials Data on TiAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192386. https://www.osti.gov/servlets/purl/1192386. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192386,
title = {Materials Data on TiAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {TiAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six AsO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There is three shorter (1.70 Å) and one longer (1.78 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There is three shorter (1.70 Å) and one longer (1.78 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.},
doi = {10.17188/1192386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}