Title: Materials Data on Sb26O53 by Materials Project

Abstract

Sb26O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sb+4.08+ sites. In the first Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. In the second Sb+4.08+ site, Sb+4.08+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–1.99 Å. In the third Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.25 Å. In the fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the fifth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.26 Å. In the sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging frommore » 2.02–2.62 Å. In the seventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.25 Å. In the eighth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the ninth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.26 Å. In the tenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the eleventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.25 Å. In the twelfth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the thirteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.26 Å. In the fourteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the fifteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.31 Å. In the sixteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventeenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.26 Å. In the eighteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the nineteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra and corners with two equivalent SbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.10 Å. In the twentieth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.69 Å. In the twenty-first Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the twenty-second Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. In the twenty-third Sb+4.08+ site, Sb+4.08+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing SbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the twenty-fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.17 Å. In the twenty-fifth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.19 Å. In the twenty-sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) Sb–O bond lengths. There are fifty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb+4.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.08+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb+4.08+ and one O2- atom. The O–O bond length is 1.46 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.08+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.08+ and one O2- atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fiftieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.08+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the fifty-second O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb+4.08+ atoms.« less

Authors:

The Materials Project

Publication Date:

2019-01-11

Other Number(s):

mp-1173348

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; Sb26O53; O-Sb

OSTI Identifier:

1676803

DOI:

https://doi.org/10.17188/1676803