Materials Data on In11(SbO8)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282489· OSTI ID:1282489

In11(SbO8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.63 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.74 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.71 Å. In the fourth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the fifth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.63 Å. In the sixth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.72 Å. In the seventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.64 Å. In the eighth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.70 Å. In the ninth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.62 Å. In the tenth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. In the eleventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.65 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the third Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the eighth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of edge and corner-sharing OIn3Sb tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282489
• Report Number(s): mp-674374
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-O-Sb
In11(SbO8)3
crystal structure