Materials Data on Ca8V7ZnBiO28 by Materials Project
Ca8V7ZnBiO28 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.76 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are seven inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.72 Å) and two longer (1.75 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.15 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, one Zn2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, one Zn2+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom.