Title: Materials Data on Li3Sb3(PO4)4 by Materials Project

Abstract

(Li3Sb2(P2O7)2)2(SbO)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxoantimony molecules; two water molecules; and one Li3Sb2(P2O7)2 sheet oriented in the (1, 0, 0) direction. In the Li3Sb2(P2O7)2 sheet, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (1.78 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.68–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.64–2.31 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.55–2.26 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (2.26 Å) Sb–O bond length. There are four inequivalent P5+ sites.more » 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 1.45–2.28 Å. In the second 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 1.23–2.04 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 1.04–2.11 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.26 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.« less

Publication Date:

2014-05-07

Other Number(s):

mp-759550

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Li-O-P-Sb; Li3Sb3(PO4)4; crystal structure

OSTI Identifier:

1291443

DOI:

https://doi.org/10.17188/1291443