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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAg2 by Materials Project

KAg2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Ag atoms. There are a spread of K–Ag bond distances ranging from 3.47–3.58 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent K and six equivalent Ag atoms to form a mixture of edge, face, and corner-sharing AgK6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded to six equivalent K and six Ag atoms to form a mixture of edge, face, and corner-sharing AgK6Ag6 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.98 Å) Ag–Ag bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag4Pd3(NO2)12 by Materials Project

(KAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.47 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.00 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag+1.50+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, two Ag+1.50+, and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag4Pt3(NO2)12 by Materials Project

(KAg2(NO2)6)2(Pt)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six platinum molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.94 Å. There are six inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one N+1.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one N+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom.

36 MATERIALS SCIENCE↗