Materials Data on Li19(Mn3As4)3 by Materials Project

Abstract

Li19(Mn3As4)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.69 Å. There are two shorter (2.57 Å) and two longer (2.78 Å) Li–As bond lengths. In the third Li site, Li is bonded to one Mn and four As atoms to form a mixture of distorted corner and edge-sharing LiMnAs4 tetrahedra. The Li–Mn bond length is 3.01 Å. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.65 Å. There are two shorter (2.44 Å) and two longer (2.90 Å) Li–As bond lengths. In the fifth Li site, Li is bonded to two equivalent Li, one Mn, and four As atoms to form distorted LiLi2MnAs4 tetrahedra that share corners with six AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with ten LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.70 Å. The Li–Mn bond length is 2.92 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the seventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the eighth Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the ninth Li site, Li is bonded to two equivalent Li, four equivalent Mn, and four As atoms to form distorted LiLi2Mn4As4 tetrahedra that share corners with six LiLi2Mn4As4 tetrahedra, edges with four equivalent AsLi10Mn2 cuboctahedra, edges with five LiLi2MnAs4 tetrahedra, faces with two equivalent AsLi10Mn2 cuboctahedra, and faces with four equivalent LiLi2Mn4As4 tetrahedra. Both Li–Li bond lengths are 2.69 Å. All Li–Mn bond lengths are 2.99 Å. There are two shorter (2.51 Å) and two longer (2.69 Å) Li–As bond lengths. In the tenth Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the eleventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with eight LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with seven LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.73 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the thirteenth Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.71 Å. There are a spread of Li–As bond distances ranging from 2.99–3.13 Å. In the fourteenth Li site, Li is bonded in a 9-coordinate geometry to four equivalent Li, four equivalent Mn, and five As atoms. All Li–Mn bond lengths are 2.80 Å. There are one shorter (2.81 Å) and four longer (3.02 Å) Li–As bond lengths. In the fifteenth Li site, Li is bonded in a 12-coordinate geometry to eight Li and five As atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Li–As bond lengths. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to six Li, two equivalent Mn, and five As atoms. Both Li–Mn bond lengths are 2.68 Å. There are four shorter (2.99 Å) and one longer (3.01 Å) Li–As bond lengths. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Li and four As atoms. There are two shorter (2.53 Å) and two longer (2.62 Å) Mn–As bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fifth Mn site, Mn is bonded in a 11-coordinate geometry to seven Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Mn–As bond lengths. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. There are twelve inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms. In the second As site, As is bonded to eight Li and four equivalent Mn atoms to form distorted AsLi8Mn4 cuboctahedra that share corners with four equivalent AsLi8Mn4 cuboctahedra, corners with four LiMnAs4 tetrahedra, and faces with four equivalent AsLi8Mn4 cuboctahedra. In the third As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fourth As site, As is bonded in a 12-coordinate geometry to eight Li and four equivalent Mn atoms. In the fifth As site, As is bonded to twelve Li atoms to form distorted AsLi12 cuboctahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with sixteen LiLi2MnAs4 tetrahedra, edges with eight LiLi2MnAs4 tetrahedra, and faces with four equivalent AsLi12 cuboctahedra. In the sixth As site, As is bonded to ten Li and two equivalent Mn atoms to form distorted AsLi10Mn2 cuboctahedra that share corners with four equivalent AsLi10Mn2 cuboctahedra, corners with two equivalent LiLi2MnAs4 tetrahedra, edges with four equivalent LiLi2Mn4As4 tetrahedra, faces with four equivalent AsLi10Mn2 cuboctahedra, and faces with two equivalent LiLi2Mn4As4 tetrahedra. In the seventh As site, As is bonded in a body-centered cubic geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to five Li and four equivalent Mn atoms. In the ninth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the tenth As site, As is bonded in a 8-coordinate geometry to ten Li atoms. In the eleventh As site, As is bonded in a distorted body-centered cubic geometry to seven Li and two equivalent Mn atoms. In the twelfth As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms.