Materials Data on Y6Cu15P16 by Materials Project

Abstract

Y6Cu15P16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.90–3.07 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.89–3.08 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.88–3.09 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.88–3.06 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to eight P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.90–3.14 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to eight P+2.06- atoms. There are a spread of Y–P bond distances ranging from 2.90–3.13 Å. There are fifteen inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.68 Å. In the second Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.72 Å. In the third Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.73 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to seven P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.39–2.68 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P+2.06- atoms. There are one shorter (2.42 Å) and two longer (2.45 Å) Cu–P bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P+2.06- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P+2.06- atoms. There are one shorter (2.37 Å) and two longer (2.41 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P+2.06- atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.65 Å. In the tenth Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.67 Å. In the eleventh Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.67 Å. In the twelfth Cu1+ site, Cu1+ is bonded to seven P+2.06- atoms to form distorted edge-sharing CuP7 hexagonal pyramids. There are a spread of Cu–P bond distances ranging from 2.39–2.64 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four P+2.06- atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.81 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two P+2.06- atoms. There are one shorter (2.25 Å) and one longer (2.49 Å) Cu–P bond lengths. In the fifteenth Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three P+2.06- atoms. There are one shorter (2.26 Å) and two longer (2.62 Å) Cu–P bond lengths. There are sixteen inequivalent P+2.06- sites. In the first P+2.06- site, P+2.06- is bonded in a 9-coordinate geometry to three Y3+ and six Cu1+ atoms. In the second P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the third P+2.06- site, P+2.06- is bonded in a 9-coordinate geometry to three Y3+ and six Cu1+ atoms. In the fourth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to three Y3+ and five Cu1+ atoms. In the fifth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the sixth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the seventh P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and one P+2.06- atom. The P–P bond length is 2.75 Å. In the eighth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and two equivalent P+2.06- atoms. Both P–P bond lengths are 2.81 Å. In the ninth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and two equivalent P+2.06- atoms. Both P–P bond lengths are 2.72 Å. In the tenth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+, four Cu1+, and one P+2.06- atom. The P–P bond length is 2.82 Å. In the eleventh P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the twelfth P+2.06- site, P+2.06- is bonded in a 7-coordinate geometry to three Y3+ and four Cu1+ atoms. In the thirteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+, six Cu1+, and six P+2.06- atoms. In the fourteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+ and six Cu1+ atoms. In the fifteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+ and six Cu1+ atoms. In the sixteenth P+2.06- site, P+2.06- is bonded in a 8-coordinate geometry to two Y3+ and six Cu1+ atoms.