Materials Data on Nb10Se40I3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709545· OSTI ID:1709545

(NbSe4)10I3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.73 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. In the fourth Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the fifth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.79 Å. In the sixth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are twenty inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.51 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.64 Å. In the seventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.54 Å. In the eighth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the ninth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the tenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the eleventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the twelfth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the thirteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fourteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fifteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the sixteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the seventeenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the eighteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the nineteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. In the twentieth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Se+1.15- atoms.

• 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: 1709545
• Report Number(s): mp-1204878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-Nb-Se
Nb10Se40I3
crystal structure