Title: Materials Data on Rb5TiSb7O22 by Materials Project

Abstract

Rb5TiSb7O22 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.40 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.70 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with ten SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Rb–O bond distances ranging from 2.93–3.15 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share amore » cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. There are seven inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one SbO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the seventh Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Sb–O bond distances ranging from 1.93–2.12 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms.« less

Publication Date:

2020-04-30

Other Number(s):

mp-1219676

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; O-Rb-Sb-Ti; Rb5TiSb7O22; crystal structure

OSTI Identifier:

1747132

DOI:

https://doi.org/10.17188/1747132