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Title: Materials Data on TeP6H34(N3O13)2 by Materials Project

Abstract

(NH4)6P6Te(HO4)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six ammonium molecules; two water molecules; and one P6Te(HO4)6 sheet oriented in the (0, 1, -1) direction. In the P6Te(HO4)6 sheet, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirdmore » H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.93 Å) and two longer (1.99 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1217663
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; TeP6H34(N3O13)2; H-N-O-P-Te
OSTI Identifier:
1663758
DOI:
https://doi.org/10.17188/1663758

Citation Formats

The Materials Project. Materials Data on TeP6H34(N3O13)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663758.
The Materials Project. Materials Data on TeP6H34(N3O13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663758
The Materials Project. 2020. "Materials Data on TeP6H34(N3O13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663758. https://www.osti.gov/servlets/purl/1663758. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663758,
title = {Materials Data on TeP6H34(N3O13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)6P6Te(HO4)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six ammonium molecules; two water molecules; and one P6Te(HO4)6 sheet oriented in the (0, 1, -1) direction. In the P6Te(HO4)6 sheet, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.93 Å) and two longer (1.99 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1663758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}