DOI: 10.17188/1672710
title: Materials Data on Li3Ni11As7 by Materials Project

description: Li3Ni11As7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As3- atoms to form distorted LiAs6 pentagonal pyramids that share corners with two equivalent LiAs5 square pyramids, corners with four NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, an edgeedge with one LiAs5 square pyramid, edges with two NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent LiAs6 pentagonal pyramids. There are a spread of Li–As bond distances ranging from 2.82–2.85 Å. In the second Li1+ site, Li1+ is bonded to six As3- atoms to form distorted LiAs6 pentagonal pyramids that share corners with two equivalent LiAs5 square pyramids, corners with four NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent LiAs6 pentagonal pyramids. There are two shorter (2.83 Å) and four longer (2.88 Å) Li–As bond lengths. In the third Li1+ site, Li1+ is bonded to five As3- atoms to form LiAs5 square pyramids that share corners with four LiAs6 pentagonal pyramids, corners with four NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one LiAs6 pentagonal pyramid, edges with two equivalent LiAs5 square pyramids, edges with two NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.54–2.65 Å. There are eleven inequivalent Ni+1.64+ sites. In the first Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four LiAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LiAs6 pentagonal pyramid, edges with two equivalent LiAs5 square pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.37 Å) Ni–As bond lengths. In the second Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four LiAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LiAs6 pentagonal pyramid, edges with two equivalent LiAs5 square pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.39 Å. In the third Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four LiAs6 pentagonal pyramids, corners with two equivalent LiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LiAs6 pentagonal pyramid, edges with four NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.26–2.37 Å. In the fourth Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LiAs6 pentagonal pyramids, corners with two equivalent LiAs5 square pyramids, corners with two NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three LiAs6 pentagonal pyramids, an edgeedge with one LiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.38 Å. In the fifth Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LiAs6 pentagonal pyramids, a cornercorner with one LiAs5 square pyramid, corners with three NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three LiAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.39 Å. In the sixth Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LiAs6 pentagonal pyramids, a cornercorner with one LiAs5 square pyramid, corners with three NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three LiAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.39 Å. In the seventh Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LiAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three LiAs6 pentagonal pyramids, edges with two equivalent LiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.40 Å. In the eighth Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LiAs6 pentagonal pyramids, corners with two equivalent LiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three LiAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.38 Å. In the ninth Ni+1.64+ site, Ni+1.64+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LiAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three LiAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.29–2.40 Å. In the tenth Ni+1.64+ site, Ni+1.64+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four LiAs6 pentagonal pyramids, corners with two equivalent LiAs5 square pyramids, corners with two equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one LiAs6 pentagonal pyramid, an edgeedge with one LiAs5 square pyramid, edges with three NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.46–2.64 Å. In the eleventh Ni+1.64+ site, Ni+1.64+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four LiAs6 pentagonal pyramids, corners with two equivalent LiAs5 square pyramids, corners with two equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one LiAs6 pentagonal pyramid, an edgeedge with one LiAs5 square pyramid, edges with three NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.46–2.64 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.64+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three Li1+ and six Ni+1.64+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.64+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.64+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to four Li1+ and five Ni+1.64+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.64+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.64+ atoms.