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Title: Materials Data on TeP6H30(NO4)6 by Materials Project

Abstract

(NH4)6P6Te(HO4)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of eighteen ammonium molecules and three P6Te(HO4)6 sheets oriented in the (0, 0, 1) direction. In each P6Te(HO4)6 sheet, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707206
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; TeP6H30(NO4)6; H-N-O-P-Te
OSTI Identifier:
1286345
DOI:
10.17188/1286345

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TeP6H30(NO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286345.
Persson, Kristin, & Project, Materials. Materials Data on TeP6H30(NO4)6 by Materials Project. United States. doi:10.17188/1286345.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TeP6H30(NO4)6 by Materials Project". United States. doi:10.17188/1286345. https://www.osti.gov/servlets/purl/1286345. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286345,
title = {Materials Data on TeP6H30(NO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(NH4)6P6Te(HO4)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of eighteen ammonium molecules and three P6Te(HO4)6 sheets oriented in the (0, 0, 1) direction. In each P6Te(HO4)6 sheet, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1286345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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