Materials Data on CaNi4O9 by Materials Project

CaNi4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.35–2.52 Å. In the second 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 2.35–2.51 Å. There are eight inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.06 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.10 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.08 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the fifth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. In the sixth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the seventh Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the eighth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the seventeenth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids.