Title: Materials Data on Fe6CuP4(H4O7)4 by Materials Project

Abstract

Fe6CuP4(H5O12)2(H2O)2H2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen hydrate molecules; two water molecules; and one Fe6CuP4(H5O12)2 sheet oriented in the (-1, 1, 0) direction. In the Fe6CuP4(H5O12)2 sheet, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.60 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.57–2.17 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two O2- atoms. Both Fe–O bond lengths are 1.34 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.12 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.37 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometrymore » to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.91 Å. There are five 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 1.14 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.24 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.33 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.26 Å. In the fifth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–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 Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one H1+ atom.« less

Authors:

The Materials Project

Publication Date:

2019-01-12

Other Number(s):

mp-1213332

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; Fe6CuP4(H4O7)4; Cu-Fe-H-O-P

OSTI Identifier:

1711556

DOI:

https://doi.org/10.17188/1711556