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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3As by Materials Project

K3As 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 distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.42 Å) and three longer (3.82 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.38 Å. As3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing AsK11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5As4 by Materials Project

K5As4 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 As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.38–3.78 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the third K1+ site, K1+ is bonded to six As+1.25- atoms to form edge-sharing KAs6 octahedra. There are a spread of K–As bond distances ranging from 3.29–3.50 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to five As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.34–3.53 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.39–3.78 Å. There are four inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) As–As bond lengths. In the second As+1.25- site, As+1.25- is bonded in a 8-coordinate geometry to seven K1+ and one As+1.25- atom. The As–As bond length is 2.46 Å. In the third As+1.25- site, As+1.25- is bonded in a 8-coordinate geometry to seven K1+ and one As+1.25- atom. In the fourth As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAs by Materials Project

AsK is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As1- atoms. There are a spread of K–As bond distances ranging from 3.33–3.50 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of K–As bond distances ranging from 3.36–3.68 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent As1- atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 7-coordinate geometry to five K1+ and two equivalent As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAs by Materials Project

AsK is Modderite structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded to six equivalent As1- atoms to form a mixture of edge, face, and corner-sharing KAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of K–As bond distances ranging from 3.44–3.46 Å. As1- is bonded to six equivalent K1+ atoms to form a mixture of distorted edge and corner-sharing AsK6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAs by Materials Project

AsK crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one AsK sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of K–As bond distances ranging from 3.39–3.48 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As1- atoms. There are four shorter (3.39 Å) and two longer (3.47 Å) K–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent As1- atoms. Both As–As bond lengths are 2.57 Å. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent As1- atoms. Both As–As bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5As4 by Materials Project

K5As4 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 As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.43–3.55 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.43–3.55 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.53–3.61 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.46–3.67 Å. In the fifth K1+ site, K1+ is bonded in a square co-planar geometry to four As+1.25- atoms. There are two shorter (3.44 Å) and two longer (3.45 Å) K–As bond lengths. There are four inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) As–As bond lengths. In the second As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. The As–As bond length is 2.45 Å. In the third As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one As+1.25- atom. In the fourth As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one As+1.25- atom.

36 MATERIALS SCIENCE↗