DOI: 10.17188/1753816
title: Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

description: Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.87 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5