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Title: Materials Data on Nb18P3O50 by Materials Project

Abstract

Nb18P3O50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nb+4.72+ sites. In the first Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the second Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the fourth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.85–2.35 Å. In the fifth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the sixth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the seventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the eighth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the ninth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the tenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.93–2.07 Å. In the eleventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the twelfth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the thirteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the fifteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.40 Å. In the sixteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the seventeenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the eighteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb+4.72+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms.« less

Publication Date:
Other Number(s):
mp-772038
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; Nb18P3O50; Nb-O-P
OSTI Identifier:
1301020
DOI:
https://doi.org/10.17188/1301020

Citation Formats

The Materials Project. Materials Data on Nb18P3O50 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301020.
The Materials Project. Materials Data on Nb18P3O50 by Materials Project. United States. doi:https://doi.org/10.17188/1301020
The Materials Project. 2020. "Materials Data on Nb18P3O50 by Materials Project". United States. doi:https://doi.org/10.17188/1301020. https://www.osti.gov/servlets/purl/1301020. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301020,
title = {Materials Data on Nb18P3O50 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb18P3O50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nb+4.72+ sites. In the first Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the second Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the fourth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.85–2.35 Å. In the fifth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the sixth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the seventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the eighth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the ninth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the tenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.93–2.07 Å. In the eleventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the twelfth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the thirteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the fifteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.40 Å. In the sixteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the seventeenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the eighteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb+4.72+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms.},
doi = {10.17188/1301020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}