DOI: 10.17188/1282717
title: Materials Data on Li7MnAs4 by Materials Project

description: Li7MnAs4 is alpha bismuth trifluoride-derived structured and 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 to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with four MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.83 Å. In the second Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with four MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.94 Å. In the third Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.65 Å. In the fourth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Li–As bond lengths. In the sixth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.69 Å. In the seventh Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.68 Å. In the eighth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with four MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.60–2.86 Å. In the ninth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with four MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.60–2.87 Å. In the tenth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.64 Å) Li–As bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.69 Å. In the thirteenth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Li–As bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four As+2.50- atoms to form MnAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.34–2.38 Å. In the second Mn3+ site, Mn3+ is bonded to four As+2.50- atoms to form MnAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.31–2.37 Å. There are eight inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the second As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the third As+2.50- site, As+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the fourth As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the fifth As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the sixth As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the seventh As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the eighth As+2.50- site, As+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn3+ atom.