Title: Materials Data on Nb8P15O56 by Materials Project

Abstract

(Nb8(P5O17)3)2(O2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five water molecules and one Nb8(P5O17)3 framework. In the Nb8(P5O17)3 framework, there are eight inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.48–1.99 Å. In the second Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.17 Å. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.65–1.90 Å. In the fourth Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. Both Nb–O bond lengths are 1.20 Å. In the fifth Nb+4.62+ site, Nb+4.62+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.03 Å. In the sixth Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.22 Å. In the seventhmore » Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) Nb–O bond length. In the eighth Nb+4.62+ site, Nb+4.62+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. There are fifteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–2.43 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.29 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.99 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.53 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.02 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.12–1.98 Å. In the seventh P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.16 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.93 Å. In the ninth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.42 Å. In the tenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.99 Å. In the eleventh P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.47 Å. In the twelfth P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.56 Å. In the thirteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.01 Å. In the fourteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.08–2.45 Å. In the fifteenth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.53–2.43 Å. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) O–O bond length. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.89 Å. 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 5-coordinate geometry to two P5+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.72 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.70 Å. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and one O2- atom. The O–O bond length is 1.86 Å. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.92 Å. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ and three O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) O–O bond lengths. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.62 Å. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the fifty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-686088

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; Nb8P15O56; Nb-O-P

OSTI Identifier:

1284286

DOI:

https://doi.org/10.17188/1284286