Title: Materials Data on Co20(As4O19)3 by Materials Project

Abstract

Co20(As4O19)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Co–O bond distances ranging from 1.95–2.09 Å. In the fourth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface withmore » one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Co–O bond distances ranging from 1.83–2.29 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the sixth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Co–O bond distances ranging from 1.99–2.51 Å. In the seventh Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Co–O bond distances ranging from 1.99–2.40 Å. In the eighth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 1.99–2.42 Å. In the ninth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 2.00–2.37 Å. In the tenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Co–O bond distances ranging from 2.00–2.43 Å. In the eleventh Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of Co–O bond distances ranging from 2.00–2.41 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Co–O bond distances ranging from 1.84–2.14 Å. In the thirteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Co–O bond distances ranging from 1.81–2.13 Å. In the fourteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. In the fifteenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 1.83–2.43 Å. In the sixteenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–66°. There are a spread of Co–O bond distances ranging from 2.01–2.33 Å. In the seventeenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of Co–O bond distances ranging from 2.01–2.42 Å. In the eighteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the nineteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Co–O bond distances ranging from 1.82–2.09 Å. In the twentieth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 1.84–2.08 Å. There are twelve inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is one shorter (1.65 Å) and three longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of As–O bond distances ranging from 1.65–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of As–O bond distances ranging from 1.65–1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. In the fifth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the sixth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the seventh As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the eighth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the ninth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the tenth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of As–O bond distances ranging from 1.73–1.75 Å. In the eleventh As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the twelfth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Co atoms. In the second O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the third O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the twentieth O site, O is bonded in a« less

Authors:

The Materials Project

Publication Date:

2019-01-13

Other Number(s):

mp-1229319

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; Co20(As4O19)3; As-Co-O

OSTI Identifier:

1665278

DOI:

https://doi.org/10.17188/1665278