Title: Materials Data on Zn2Co4P4O23 by Materials Project

Abstract

(Co2Zn(PO5)2)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trioxidane molecules and one Co2Zn(PO5)2 framework. In the Co2Zn(PO5)2 framework, there are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.75–2.11 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.80–2.20 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.75–2.13more » Å. In the fourth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.82–2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.90–2.15 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Co and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Co, one Zn, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Co and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Co, one Zn, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the twelfth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the seventeenth O site, O is bonded in a water-like geometry to two Co atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Co atoms. In the nineteenth O site, O is bonded in a water-like geometry to two Co atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Co atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1179702

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; Zn2Co4P4O23; Co-O-P-Zn

OSTI Identifier:

1656269

DOI:

https://doi.org/10.17188/1656269