Materials Data on K9(NbAs3)2 by Materials Project
K9(NbAs3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.56 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.27–3.73 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.27–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.67 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to one K1+ and three As3- atoms. The K–K bond length is 3.46 Å. There are a spread of K–As bond distances ranging from 3.29–3.44 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.37–3.74 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.23–3.69 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.25–3.76 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and five As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.74 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.52–2.58 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to six K1+ and two Nb+4.50+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb+4.50+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 2-coordinate geometry to six K1+ and two Nb+4.50+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb+4.50+ 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:
- 1283155
- Report Number(s):
- mp-676737
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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