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Title: Materials Data on Rb6Pd3(N18O)2 by Materials Project

Abstract

Rb6Pd3(N18O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.01–3.39 Å. The Rb–O bond length is 3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.10–3.30 Å. The Rb–O bond length is 2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.01–3.37 Å. The Rb–O bond length is 3.35 Å. There are two inequivalent Pd+3.33+ sites. In the first Pd+3.33+ site, Pd+3.33+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are a spread of Pd–N bond distances ranging from 2.03–2.09 Å. In the second Pd+3.33+ site, Pd+3.33+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–N bond lengths. There aremore » eighteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted T-shaped geometry to two Rb1+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the sixth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one N+0.33-, and one O2- atom. The N–O bond length is 3.10 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Rb1+ and two N+0.33- atoms. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one N+0.33-, and one O2- atom. The N–O bond length is 3.00 Å. In the tenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted trigonal pyramidal geometry to three Rb1+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Rb1+, one Pd+3.33+, one N+0.33-, and one O2- atom. The N–N bond length is 1.20 Å. The N–O bond length is 2.99 Å. In the fourteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to two Rb1+ and one N+0.33- atom. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the seventeenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one N+0.33- atom. O2- is bonded in a 6-coordinate geometry to three Rb1+ and three N+0.33- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198891
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; Rb6Pd3(N18O)2; N-O-Pd-Rb
OSTI Identifier:
1708166
DOI:
https://doi.org/10.17188/1708166

Citation Formats

The Materials Project. Materials Data on Rb6Pd3(N18O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708166.
The Materials Project. Materials Data on Rb6Pd3(N18O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708166
The Materials Project. 2019. "Materials Data on Rb6Pd3(N18O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708166. https://www.osti.gov/servlets/purl/1708166. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708166,
title = {Materials Data on Rb6Pd3(N18O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb6Pd3(N18O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.01–3.39 Å. The Rb–O bond length is 3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.10–3.30 Å. The Rb–O bond length is 2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.01–3.37 Å. The Rb–O bond length is 3.35 Å. There are two inequivalent Pd+3.33+ sites. In the first Pd+3.33+ site, Pd+3.33+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are a spread of Pd–N bond distances ranging from 2.03–2.09 Å. In the second Pd+3.33+ site, Pd+3.33+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–N bond lengths. There are eighteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted T-shaped geometry to two Rb1+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the sixth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one N+0.33-, and one O2- atom. The N–O bond length is 3.10 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Rb1+ and two N+0.33- atoms. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one N+0.33-, and one O2- atom. The N–O bond length is 3.00 Å. In the tenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted trigonal pyramidal geometry to three Rb1+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Rb1+, one Pd+3.33+, one N+0.33-, and one O2- atom. The N–N bond length is 1.20 Å. The N–O bond length is 2.99 Å. In the fourteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to two Rb1+ and one N+0.33- atom. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the seventeenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one N+0.33- atom. O2- is bonded in a 6-coordinate geometry to three Rb1+ and three N+0.33- atoms.},
doi = {10.17188/1708166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}