Materials Data on RbNaCr2O7 by Materials Project
RbNaCr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.40 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.92 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Cr6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Cr6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Cr6+ atom.