Materials Data on Li7PSe6 by Materials Project

Li7PSe6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra, corners with six LiSe4 tetrahedra, a cornercorner with one LiSe4 trigonal pyramid, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Li–Se bond distances ranging from 2.56–2.74 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two equivalent PSe4 tetrahedra, corners with three equivalent LiSe4 trigonal pyramids, and edges with three LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.55–2.71 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.62–2.89 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–3.29 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, corners with three equivalent LiSe4 trigonal pyramids, and edges with two LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.65 Å. In the sixth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 trigonal pyramids that share corners with two equivalent PSe4 tetrahedra, corners with eight LiSe4 tetrahedra, and edges with two LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.73 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe4 trigonal pyramid, edges with two LiSe4 tetrahedra, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Li–Se bond distances ranging from 2.57–2.64 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with eight LiSe4 tetrahedra and corners with two equivalent LiSe4 trigonal pyramids. There are two shorter (2.22 Å) and two longer (2.23 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Li1+ atoms to form distorted SeLi7 pentagonal bipyramids that share corners with two equivalent SeLi7 pentagonal bipyramids, corners with three equivalent SeLi3P tetrahedra, an edgeedge with one SeLi7 pentagonal bipyramid, and a faceface with one SeLi7 pentagonal bipyramid. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to seven Li1+ atoms to form distorted SeLi7 pentagonal bipyramids that share corners with two equivalent SeLi7 pentagonal bipyramids, corners with three equivalent SeLi3P tetrahedra, an edgeedge with one SeLi7 pentagonal bipyramid, and a faceface with one SeLi7 pentagonal bipyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SeLi3P tetrahedra. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.