Materials Data on Li7VP4 by Materials Project

Abstract

Li7VP4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Li–P bond distances ranging from 2.39–2.54 Å. In the second Li1+ site, Li1+ is bonded in a single-bond geometry to one P3- atom. The Li–P bond length is 2.29 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and two P3- atoms. The Li–Li bond length is 2.29 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–P bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two P3- atoms. Both Li–P bond lengths are 2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Li–P bond distances ranging from 2.32–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Li–P bond distances ranging from 2.34–2.64 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and five P3- atoms. There are a spread of Li–P bond distances ranging from 2.28–2.73 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Li–P bond distances ranging from 2.40–2.59 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two P3- atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Li–P bond distances ranging from 2.32–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one P3- atom. The Li–P bond length is 2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four P3- atoms to form distorted LiP4 trigonal pyramids that share a cornercorner with one VP6 pentagonal pyramid, corners with two equivalent LiP4 trigonal pyramids, and an edgeedge with one VP6 pentagonal pyramid. There are a spread of Li–P bond distances ranging from 2.50–2.56 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted L-shaped geometry to two P3- atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) Li–P bond lengths. In the fourteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two P3- atoms. There are one shorter (2.26 Å) and one longer (2.68 Å) Li–P bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of V–P bond distances ranging from 2.29–2.64 Å. In the second V5+ site, V5+ is bonded to six P3- atoms to form distorted VP6 pentagonal pyramids that share corners with two equivalent VP6 pentagonal pyramids, a cornercorner with one LiP4 trigonal pyramid, and an edgeedge with one LiP4 trigonal pyramid. There are a spread of V–P bond distances ranging from 2.32–2.48 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+, two equivalent V5+, and one P3- atom. The P–P bond length is 2.25 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Li1+ and one V5+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+ and two V5+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+, two equivalent V5+, and one P3- atom. The P–P bond length is 2.64 Å. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to five Li1+, two V5+, and one P3- atom. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to five Li1+, one V5+, and one P3- atom. The P–P bond length is 2.17 Å. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Li1+, one V5+, and two P3- atoms. In the eighth P3- site, P3- is bonded in a 7-coordinate geometry to five Li1+ and two V5+ atoms.