Title: Materials Data on K2MnP2H2(O4F)2 by Materials Project

Abstract

K2MnP2H2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.69 Å) and one longer (2.80 Å) K–O bond lengths. The K–F bond length is 2.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+, six O2-, and two F1- atoms. The K–H bond length is 3.02 Å. There are a spread of K–O bond distances ranging from 2.67–3.41 Å. There are one shorter (2.79 Å) and one longer (2.97 Å) K–F bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Both Mn–F bond lengths are 1.84 Å. In the second Mn4+ site, Mn4+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra. All Mn–O bond lengths aremore » 1.95 Å. Both Mn–F bond lengths are 1.85 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 MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn4+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Mn4+ atom.« less

Authors:

The Materials Project

Publication Date:

2019-01-12

Other Number(s):

mp-1199919

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; K2MnP2H2(O4F)2; F-H-K-Mn-O-P

OSTI Identifier:

1656063

DOI:

https://doi.org/10.17188/1656063