DOE OSTI2020
C3V crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 1-coordinate geometry to ten C+1.33- atoms. There are a spread of V–C bond distances ranging from 2.14–2.80 Å. In the second V4+ site, V4+ is bonded in a 7-coordinate geometry to seven C+1.33- atoms. There are a spread of V–C bond distances ranging from 1.98–2.28 Å. In the third V4+ site, V4+ is bonded in a 5-coordinate geometry to six C+1.33- atoms. There are a spread of V–C bond distances ranging from 2.00–2.75 Å. In the fourth V4+ site, V4+ is bonded in a 6-coordinate geometry to eight C+1.33- atoms. There are a spread of V–C bond distances ranging from 2.10–2.55 Å. In the fifth V4+ site, V4+ is bonded in a 8-coordinate geometry to eight C+1.33- atoms. There are a spread of V–C bond distances ranging from 1.96–2.48 Å. In the sixth V4+ site, V4+ is bonded in a 8-coordinate geometry to eight C+1.33- atoms. There are a spread of V–C bond distances ranging from 2.01–2.47 Å. In the seventh V4+ site, V4+ is bonded in a 6-coordinate geometry to seven C+1.33- atoms. There are a spread of V–C bond distances ranging from 1.95–2.63 Å. In the eighth V4+ site, V4+ is bonded in a 9-coordinate geometry to nine C+1.33- atoms. There are a spread of V–C bond distances ranging from 1.99–2.43 Å. There are twenty-four inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to three V4+ and two C+1.33- atoms. There is one shorter (1.42 Å) and one longer (1.48 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to three V4+ and two C+1.33- atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to four V4+ and one C+1.33- atom. The C–C bond length is 1.44 Å. In the fourth C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to four V4+ and one C+1.33- atom. The C–C bond length is 1.41 Å. In the fifth C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to two V4+ and two C+1.33- atoms. There is one shorter (1.41 Å) and one longer (1.47 Å) C–C bond length. In the sixth C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to one V4+ and three C+1.33- atoms. There are a spread of C–C bond distances ranging from 1.42–1.47 Å. In the seventh C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one V4+ and three C+1.33- atoms. Both C–C bond lengths are 1.46 Å. In the eighth C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one V4+ and three C+1.33- atoms. There is one shorter (1.44 Å) and one longer (1.48 Å) C–C bond length. In the ninth C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to three V4+ and two C+1.33- atoms. The C–C bond length is 1.49 Å. In the tenth C+1.33- site, C+1.33- is bonded in a distorted pentagonal planar geometry to three V4+ and two C+1.33- atoms. In the eleventh C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two V4+ and three C+1.33- atoms. There are a spread of C–C bond distances ranging from 1.44–1.57 Å. In the twelfth C+1.33- site, C+1.33- is bonded in a distorted trigonal pyramidal geometry to two V4+ and two C+1.33- atoms. The C–C bond length is 1.44 Å. In the thirteenth C+1.33- site, C+1.33- is bonded in a 7-coordinate geometry to five V4+ and two C+1.33- atoms. The C–C bond length is 1.50 Å. In the fourteenth C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to three V4+ and two C+1.33- atoms. The C–C bond length is 1.46 Å. In the fifteenth C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to three V4+ and two C+1.33- atoms. The C–C bond length is 1.46 Å. In the sixteenth C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to two V4+ and two C+1.33- atoms. The C–C bond length is 1.43 Å. In the seventeenth C+1.33- site, C+1.33- is bonded in a 6-coordinate geometry to four V4+ and two C+1.33- atoms. The C–C bond length is 1.43 Å. In the eighteenth C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to three V4+ and two C+1.33- atoms. In the nineteenth C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two V4+ and three C+1.33- atoms. The C–C bond length is 1.52 Å. In the twentieth C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to three V4+ and two C+1.33- atoms. In the twenty-first C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to two V4+ and three C+1.33- atoms. In the twenty-second C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to one V4+ and three C+1.33- atoms. In the twenty-third C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to four V4+ and one C+1.33- atom. In the twenty-fourth C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to two V4+ and two C+1.33- atoms.