Title: Materials Data on NaMn2FeAg(PO4)3 by Materials Project

Abstract

NaMn2FeAg(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.41 Å. In the second Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Mn–O bond length. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.35 Å) Mn–O bond lengths. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.55 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.46 Å) Ag–O bond lengths. Inmore » the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.91 Å) Ag–O bond lengths. There are four inequivalent P5+ sites. In the first 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 1.54–1.78 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to two Mn2+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Mn2+ atoms to form distorted face-sharing ONa2Mn2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Fe3+, and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1173587

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; NaMn2FeAg(PO4)3; Ag-Fe-Mn-Na-O-P

OSTI Identifier:

1733190

DOI:

https://doi.org/10.17188/1733190