Materials Data on KBaC20 by Materials Project

Abstract

KBaC20 crystallizes in the orthorhombic Imm2 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 twenty-two C+0.15- atoms. There are a spread of K–C bond distances ranging from 3.14–3.48 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to twenty C+0.15- atoms. There are a spread of K–C bond distances ranging from 3.16–3.46 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of Ba–C bond distances ranging from 3.16–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of Ba–C bond distances ranging from 3.14–3.48 Å. There are seventeen inequivalent C+0.15- sites. In the first C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to three K1+ and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ba2+, and three C+0.15- atoms. Both C–C bond lengths are 1.45 Å. In the third C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the fifth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, two Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the sixth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) C–C bond length. In the seventh C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. Both C–C bond lengths are 1.44 Å. In the eighth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two Ba2+ and three C+0.15- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the ninth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the tenth C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to one Ba2+ and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the eleventh C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to two K1+ and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the twelfth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two K1+ and three C+0.15- atoms. In the thirteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the fourteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the fifteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the sixteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two Ba2+ and three C+0.15- atoms. In the seventeenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms.