Materials Data on Na3CrC6O17 by Materials Project

Abstract

Na3CrC6O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.99 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the tenth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Na atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-second O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.