DOI: 10.17188/1284149
title: Materials Data on Ca5Cu19As10 by Materials Project

description: Ca5Cu19As10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 2.99–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.00–3.11 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.02–3.10 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.00–3.03 Å. There are nineteen inequivalent Cu+1.05+ sites. In the first Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.78 Å. In the second Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are a spread of Cu–As bond distances ranging from 2.44–2.47 Å. In the third Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the fourth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the fifth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.48–2.81 Å. In the sixth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.77 Å. In the seventh Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the eighth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–As bond lengths. In the ninth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.46–2.79 Å. In the tenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are one shorter (2.47 Å) and three longer (2.78 Å) Cu–As bond lengths. In the eleventh Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are a spread of Cu–As bond distances ranging from 2.45–2.47 Å. In the twelfth Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the thirteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the fourteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Cu–As bond lengths. In the fifteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the sixteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.44–2.79 Å. In the seventeenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–As bond lengths. In the eighteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.49–2.80 Å. In the nineteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the third As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the fifth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the sixth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the seventh As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the eighth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the ninth As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the tenth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms.