Title: Materials Data on Na9Zr8Si4(PO6)8 by Materials Project

Abstract

Na9Zr8Si4(PO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.81 Å) and one longer (2.51 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.65 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.46 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.92–2.78 Å. In the seventh Na1+ site, Na1+ is bonded in a distortedmore » bent 120 degrees geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.86 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.98 Å. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.90 Å. There are eight inequivalent Zr+3.88+ sites. In the first Zr+3.88+ site, Zr+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.82–2.73 Å. In the second Zr+3.88+ site, Zr+3.88+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.69–2.57 Å. In the third Zr+3.88+ site, Zr+3.88+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.80–2.43 Å. In the fourth Zr+3.88+ site, Zr+3.88+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.78–2.61 Å. In the fifth Zr+3.88+ site, Zr+3.88+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 1.79–2.19 Å. In the sixth Zr+3.88+ site, Zr+3.88+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Zr–O bond distances ranging from 1.65–2.49 Å. In the seventh Zr+3.88+ site, Zr+3.88+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.71 Å. In the eighth Zr+3.88+ site, Zr+3.88+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Zr–O bond distances ranging from 1.66–2.07 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.43–1.89 Å. In the second Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.09 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.58–2.17 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–2.05 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.12 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.24–2.10 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.47–2.00 Å. In the fourth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–2.04 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.09 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.24–2.11 Å. In the seventh P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–2.02 Å. In the eighth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.45–1.92 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr+3.88+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr+3.88+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr+3.88+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.88+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.88+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.88+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Zr+3.88+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Zr+3.88+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.88+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.88+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.88+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.88+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr+3.88+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Zr+3.88+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zr+3.88+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.88+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.88+ and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr+3.88+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.88+, and one Si4+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.88+, and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-720460

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; Na9Zr8Si4(PO6)8; Na-O-P-Si-Zr

OSTI Identifier:

1287184

DOI:

https://doi.org/10.17188/1287184