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DOE OSTI2020

Materials Data on LiMnAs by Materials Project

LiMnAs is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent MnAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.57 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with four equivalent MnAs4 tetrahedra. All Mn–As bond lengths are 2.41 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li23(MnAs)20 by Materials Project

Li23(MnAs)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.72 Å) and one longer (2.75 Å) Li–Mn bond lengths. There are two shorter (2.63 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Li–As bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Mn bond lengths. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. All Li–As bond lengths are 2.68 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.73 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.65 Å) and two longer (2.70 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.70 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the eighth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.68 Å. There are two shorter (2.81 Å) and four longer (3.14 Å) Li–As bond lengths. In the ninth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Li–Mn bond lengths. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the tenth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.91 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.55 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. The Mn–Li bond length is 2.77 Å. All Mn–As bond lengths are 2.56 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to two equivalent Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. There are two shorter (2.55 Å) and two longer (2.57 Å) Mn–As bond lengths. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the tenth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. There are eighteen inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the second As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. 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 body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fifth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the seventh As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to four equivalent 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 body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the eleventh As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the twelfth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the thirteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the fourteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the fifteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixteenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. All As–Li bond lengths are 2.68 Å. In the seventeenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the eighteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li13(Mn3As4)2 by Materials Project

Li13(Mn3As4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. All Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.52–2.71 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.76 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are a spread of Li–Li bond distances ranging from 2.64–2.79 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.10 Å. In the fifth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Li bond lengths. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.56–2.79 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the ninth Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. Both Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.53–2.70 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Li–Li bond lengths. Both Li–Mn bond lengths are 2.73 Å. There are a spread of Li–As bond distances ranging from 2.93–3.15 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. The Li–Li bond length is 2.76 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.11 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.56–2.78 Å. In the thirteenth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.63 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.60 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.66 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.61 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.64 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the third As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Li and two Mn atoms. In the sixth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms. In the seventh As site, As is bonded in a 12-coordinate geometry to ten Li and two Mn atoms. In the eighth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li19(Mn3As4)3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li11MnAs6 by Materials Project

Li11MnAs6 is Fluorite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.75 Å. In the second Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.74 Å. In the third Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen 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 2.57–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.76 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share a cornercorner with one MnAs4 tetrahedra, corners with fifteen 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 2.54–2.86 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As+2.17- 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 (2.56 Å) and two longer (2.85 Å) Li–As bond lengths. Mn2+ is bonded to four As+2.17- atoms to form MnAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Mn–As bond lengths. There are three inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom. In the second As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the third As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiMnAs by Materials Project

LiMnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.60 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent MnAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Mn–As bond lengths are 2.60 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3MnAs2 by Materials Project

Li3MnAs2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight LiAs4 tetrahedra, corners with eight equivalent MnAs4 tetrahedra, and edges with six LiAs4 tetrahedra. All Li–As bond lengths are 2.66 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.66 Å. In the third Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with four equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.53 Å. Mn3+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. All Mn–As bond lengths are 2.53 Å. As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3MnAs2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li17(MnAs2)4 by Materials Project

36 MATERIALS SCIENCE↗