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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Sb by Materials Project

K3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All K–K bond lengths are 3.71 Å. In the second K1+ site, K1+ is bonded to four equivalent K1+ and four equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing KK4Sb4 tetrahedra. All K–Sb bond lengths are 3.71 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb by Materials Project

K3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (3.60 Å) and three longer (3.99 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All K–Sb bond lengths are 3.54 Å. Sb3- is bonded in a 5-coordinate geometry to eleven K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb by Materials Project

KSb crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.58–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.61–3.94 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb1- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb2 by Materials Project

KSb2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of K–Sb bond distances ranging from 3.61–3.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to four equivalent K and two equivalent Sb atoms. Both Sb–Sb bond lengths are 2.92 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four equivalent K and three Sb atoms. The Sb–Sb bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sb4 by Materials Project

K5Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are five shorter (3.70 Å) and two longer (3.78 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.72–3.83 Å. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent Sb+1.25- atoms. All K–Sb bond lengths are 3.58 Å. There are two inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sb4 by Materials Project

K5Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.57–4.01 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.84 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.46–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.87 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.56–4.00 Å. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 8-coordinate geometry to six K1+ and two Sb+1.25- atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Sb–Sb bond lengths. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 8-coordinate geometry to six K1+ and two Sb+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb3 by Materials Project

KSb3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven Sb+0.33- atoms. There are a spread of K–Sb bond distances ranging from 3.19–3.52 Å. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sb+0.33- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a trigonal planar geometry to three equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sb4 by Materials Project

K5Sb4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.78 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.78 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are five shorter (3.75 Å) and one longer (3.79 Å) K–Sb bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.84 Å. In the fifth K1+ site, K1+ is bonded in a square co-planar geometry to four Sb+1.25- atoms. There are two shorter (3.58 Å) and two longer (3.59 Å) K–Sb bond lengths. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.87 Å. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms.

36 MATERIALS SCIENCE↗