Materials Data on Na3CrC6O17 by Materials Project

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.

Na₃CrC₆O₁₇晶体属于单斜晶系Cc空间群，其结构为三维网状结构。该晶体存在6个不等价的钠原子位点：
在第一个钠位点中，钠原子以五配位构型与5个氧原子成键，Na-O键长分布范围为2.28~2.97 Å。
在第二个钠位点中，钠原子以八配位构型与8个氧原子成键，Na-O键长分布范围为2.44~2.89 Å。
在第三个钠位点中，钠原子以五配位构型与5个氧原子成键，Na-O键长分布范围为2.28~2.83 Å。
在第四个钠位点中，钠原子以六配位构型与6个氧原子成键，Na-O键长分布范围为2.35~2.99 Å。
在第五个钠位点中，钠原子以六配位构型与6个氧原子成键，Na-O键长分布范围为2.35~2.52 Å。
在第六个钠位点中，钠原子以五配位构型与5个氧原子成键，Na-O键长分布范围为2.41~2.76 Å。

该晶体存在2个不等价的铬原子位点：
在第一个铬位点中，铬原子以八面体配位构型与6个氧原子成键，Cr-O键长分布范围为2.00~2.03 Å。
在第二个铬位点中，铬原子以八面体配位构型与6个氧原子成键，Cr-O键长分布范围为2.00~2.03 Å。

该晶体存在12个不等价的碳原子位点：
在第一个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.30 Å）的C-O键长。
在第二个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.30 Å）的C-O键长。
在第三个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.25 Å）和一条较长（1.29 Å）的C-O键长。
在第四个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.29 Å）的C-O键长。
在第五个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.29 Å）的C-O键长。
在第六个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.29 Å）的C-O键长。
在第七个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.30 Å）的C-O键长。
在第八个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.29 Å）的C-O键长。
在第九个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.25 Å）和一条较长（1.29 Å）的C-O键长。
在第十个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.24 Å）和一条较长（1.29 Å）的C-O键长。
在第十一个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.25 Å）和一条较长（1.28 Å）的C-O键长。
在第十二个碳位点中，碳原子以畸变的120°弯曲构型与2个氧原子成键，存在一条较短（1.25 Å）和一条较长（1.28 Å）的C-O键长。

该晶体存在34个不等价的氧原子位点：
在第一个氧位点中，氧原子以畸变单键构型与2个钠原子和1个碳原子成键。
在第二个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第三个氧位点中，氧原子以120°弯曲构型与1个钠原子和1个碳原子成键。
在第四个氧位点中，氧原子以畸变单键构型与1个钠原子和1个碳原子成键。
在第五个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第六个氧位点中，氧原子以三配位构型与2个钠原子和1个氧原子成键，O-O键长为1.30 Å。
在第七个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第八个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第九个氧位点中，氧原子以150°弯曲构型与1个钠原子和1个氧原子成键，O-O键长为1.29 Å。
在第十个氧位点中，氧原子以直线型构型与1个钠原子和1个氧原子成键，O-O键长为1.28 Å。
在第十一个氧位点中，氧原子以类水构型与2个钠原子成键。
在第十二个氧位点中，氧原子以二配位构型与1个钠原子、1个铬原子和1个碳原子成键。
在第十三个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第十四个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第十五个氧位点中，氧原子以120°弯曲构型与2个氧原子成键，O-O键长为1.29 Å。
在第十六个氧位点中，氧原子以畸变单键构型与1个钠原子和1个碳原子成键。
在第十七个氧位点中，氧原子以二配位构型与1个钠原子、1个铬原子和1个碳原子成键。
在第十八个氧位点中，氧原子以畸变单键构型与2个钠原子和1个碳原子成键。
在第十九个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第二十个氧位点中，氧原子以畸变单键构型与2个钠原子成键。
在第二十一个氧位点中，氧原子以类水构型与2个钠原子成键。
在第二十二个氧位点中，氧原子以三配位构型与2个钠原子和1个碳原子成键。
在第二十三个氧位点中，氧原子以1配位构型与2个钠原子和1个碳原子成键。
在第二十四个氧位点中，氧原子以120°弯曲构型与1个铬原子和1个碳原子成键。
在第二十五个氧位点中，氧原子以单键构型与1个氧原子成键。
在第二十六个氧位点中，氧原子以1配位构型与2个钠原子和1个碳原子成键。
在第二十七个氧位点中，氧原子以平面三角构型与1个钠原子、1个铬原子和1个碳原子成键。
在第二十八个氧位点中，氧原子以畸变的120°弯曲构型与1个钠原子和1个碳原子成键。
在第二十九个氧位点中，氧原子以单键构型与1个钠原子成键。
在第三十个氧位点中，氧原子以三配位构型与2个钠原子和1个碳原子成键。
在第三十一个氧位点中，氧原子以120°弯曲构型与2个氧原子成键。
在第三十二个氧位点中，氧原子以平面三角构型与1个钠原子、1个铬原子和1个碳原子成键。
在第三十三个氧位点中，氧原子以1配位构型与2个钠原子和1个碳原子成键。
在第三十四个氧位点中，氧原子以三配位构型与2个钠原子和1个碳原子成键。