Title: Materials Data on Co21As11O48 by Materials Project

Abstract

Co21As11O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Co+1.95+ sites. In the first Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two AsO4 tetrahedra, edges with two CoO6 octahedra, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 2.11–2.18 Å. In the third Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two AsO4 tetrahedra. The corner-sharingmore » octahedra tilt angles range from 58–59°. There are a spread of Co–O bond distances ranging from 2.12–2.16 Å. In the fourth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five CoO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 1.96–2.52 Å. In the fifth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with five CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Co–O bond distances ranging from 2.01–2.48 Å. In the sixth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.56 Å. In the seventh Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 2.07–2.16 Å. In the eighth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Co–O bond distances ranging from 2.08–2.26 Å. In the ninth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.45 Å. In the tenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two AsO4 tetrahedra, edges with three CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Co–O bond distances ranging from 2.16–2.26 Å. In the eleventh Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two AsO4 tetrahedra, edges with three CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 2.15–2.27 Å. In the twelfth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the thirteenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.90–2.25 Å. In the fourteenth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.61 Å. In the fifteenth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.58 Å. In the sixteenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 2.01–2.26 Å. In the seventeenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Co–O bond distances ranging from 2.10–2.20 Å. In the eighteenth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.42 Å. In the nineteenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Co–O bond distances ranging from 2.01–2.39 Å. In the twentieth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Co–O bond distances ranging from 2.01–2.24 Å. In the twenty-first Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Co–O bond distances ranging from 1.96–2.50 Å. There are eleven inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of As–O bond distances ranging from 1.66–1.79 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of As–O bond distances ranging from 1.73–1.76 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of As–O bond distances ranging from 1.73–1.76 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is one shorter (1.73 Å) and three longer (1.74 Å) As–O bond length. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.72 Å) and three longer (1.75 Å) As–O bond length. In the ninth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the eleventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.95+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.95+ and one As5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+1.95+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Co+1.95+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Co+1.95+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+1.95+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.95+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.95+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+1.95+ and« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-1178569

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; Co21As11O48; As-Co-O

OSTI Identifier:

1727478

DOI:

https://doi.org/10.17188/1727478