Title: Materials Data on Tl2Ag3(PO4)3 by Materials Project

Abstract

Ag3Tl2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.61–2.94 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–O bond distances ranging from 2.39–2.74 Å. In the third Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with three PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.64–2.98 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six PO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TlO6 octahedra. The corner-sharing octahedralmore » tilt angles are 73°. There are a spread of Tl–O bond distances ranging from 2.19–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent TlO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two equivalent AgO6 octahedra, corners with four equivalent TlO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Tl3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Tl3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl3+ and one P5+ atom.« less

Publication Date:

2020-05-02

Other Number(s):

mp-1204480

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; Ag-O-P-Tl; Tl2Ag3(PO4)3; crystal structure

OSTI Identifier:

1684506

DOI:

https://doi.org/10.17188/1684506