Materials Data on K4Nb2Se11O by Materials Project
K4Nb2Se11O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+0.91- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five Se+0.91- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.29–3.72 Å. The K–O bond length is 2.73 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to six Se+0.91- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.28–3.81 Å. The K–O bond length is 2.64 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.91- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.87 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a distorted single-bond geometry to five Se+0.91- and one O2- atom. There are a spread of Nb–Se bond distances ranging from 2.60–2.69 Å. The Nb–O bond length is 1.78 Å. In the second Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven Se+0.91- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.97 Å. There are eleven inequivalent Se+0.91- sites. In the first Se+0.91- site, Se+0.91- is bonded in a distorted L-shaped geometry to two K1+, two Nb4+, and one Se+0.91- atom. The Se–Se bond length is 2.71 Å. In the second Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to two K1+, two Nb4+, and two Se+0.91- atoms. There are one shorter (2.43 Å) and one longer (3.03 Å) Se–Se bond lengths. In the third Se+0.91- site, Se+0.91- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.91- atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Se–Se bond lengths. In the fourth Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to three K1+ and one Nb4+ atom. In the fifth Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to four K1+, one Nb4+, and one Se+0.91- atom. The Se–Se bond length is 2.43 Å. In the sixth Se+0.91- site, Se+0.91- is bonded in a 3-coordinate geometry to two K1+, one Nb4+, and one Se+0.91- atom. In the seventh Se+0.91- site, Se+0.91- is bonded in a 5-coordinate geometry to three K1+, one Nb4+, and two Se+0.91- atoms. The Se–Se bond length is 3.05 Å. In the eighth Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to three K1+, one Nb4+, and three Se+0.91- atoms. In the ninth Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to two K1+, one Nb4+, and one Se+0.91- atom. In the tenth Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nb4+, and one Se+0.91- atom. In the eleventh Se+0.91- site, Se+0.91- is bonded in a 1-coordinate geometry to four K1+ and one Nb4+ atom. O2- is bonded in a 1-coordinate geometry to two K1+ and one Nb4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1271604
- Report Number(s):
- mp-560666
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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