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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:
Other Number(s):
mp-1219676
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb5TiSb7O22; O-Rb-Sb-Ti
OSTI Identifier:
1747132
DOI:
https://doi.org/10.17188/1747132

Citation Formats

The Materials Project. Materials Data on Rb5TiSb7O22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747132.
The Materials Project. Materials Data on Rb5TiSb7O22 by Materials Project. United States. doi:https://doi.org/10.17188/1747132
The Materials Project. 2020. "Materials Data on Rb5TiSb7O22 by Materials Project". United States. doi:https://doi.org/10.17188/1747132. https://www.osti.gov/servlets/purl/1747132. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747132,
title = {Materials Data on Rb5TiSb7O22 by Materials Project},
author = {The Materials Project},
abstractNote = {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 a 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.},
doi = {10.17188/1747132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}