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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3As4 by Materials Project

Cu3As4 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu3As4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 4-coordinate geometry to four As1- atoms. There are two shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six As1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Cu–As bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to four Cu+1.33+ atoms. In the second As1- site, As1- is bonded in a 4-coordinate geometry to four equivalent Cu+1.33+ atoms. In the third As1- site, As1- is bonded in a distorted L-shaped geometry to two equivalent Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3As4 by Materials Project

Cu3As4 is Hazelwoodite-like structured and crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu3As4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 4-coordinate geometry to four As1- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Cu–As bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six As1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Cu–As bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to four Cu+1.33+ atoms. In the second As1- site, As1- is bonded in a 4-coordinate geometry to four equivalent Cu+1.33+ atoms. In the third As1- site, As1- is bonded in a 8-coordinate geometry to two equivalent Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3As4(OF)6 by Materials Project

Cu3As4(OF)6 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–O bond lengths are 2.08 Å. All Cu–F bond lengths are 2.02 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.85 Å. O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent As3+ atoms. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗