Materials Data on K30Ga9As19 by Materials Project
K30Ga9As19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten 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 3.54–3.58 Å. In the second 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 3.53–3.58 Å. In the third 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 3.53–3.59 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 3.47–3.56 Å. In the fifth 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 3.48–3.58 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 3.48–3.58 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. All K–As bond lengths are 3.65 Å. In the eighth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.58 Å. In the ninth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.58 Å. In the tenth K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (3.46 Å) and one longer (3.53 Å) K–As bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) Ga–As bond lengths. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.40–2.48 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.41–2.48 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Ga3+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Ga3+ atom. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six equivalent K1+ atoms. In the fifth As3- site, As3- is bonded in a 2-coordinate geometry to seven K1+ and two Ga3+ atoms. In the sixth As3- site, As3- is bonded in a 2-coordinate geometry to seven K1+ and two Ga3+ atoms. In the seventh As3- site, As3- is bonded in a 2-coordinate geometry to seven K1+ and two Ga3+ atoms.
- 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:
- 1696234
- Report Number(s):
- mp-1225940
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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