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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li7TaN4 by Materials Project

Li7TaN4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.26 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent TaN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.19 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.25 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.98 Å) Ta–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Ta bond length is 1.98 Å. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Ta bond length is 1.98 Å. In the third N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. The N–Li bond length is 2.19 Å. The N–Ta bond length is 1.98 Å. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Ta bond length is 1.98 Å. In the fifth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Ta bond length is 1.98 Å. In the sixth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. The N–Ta bond length is 1.98 Å. In the seventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. In the eighth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. In the ninth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. In the tenth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Ta bond length is 1.98 Å. In the eleventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. The N–Li bond length is 2.15 Å. In the twelfth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are three shorter (2.11 Å) and three longer (2.25 Å) N–Li bond lengths. The N–Ta bond length is 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ta3N5 by Materials Project

Li2Ta3N5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–N bond distances ranging from 2.11–2.37 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with two LiN6 octahedra, and edges with ten TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. There are three inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with five TaN6 octahedra, and edges with seven LiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ta–N bond distances ranging from 2.07–2.20 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with six LiN6 octahedra, and edges with six TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–N bond distances ranging from 2.07–2.25 Å. In the third Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with five equivalent LiN6 octahedra, and edges with seven TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–N bond distances ranging from 2.12–2.22 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to three Li1+ and three Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to two equivalent Li1+ and four Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth N3- site, N3- is bonded to two equivalent Li1+ and four Ta+4.33+ atoms to form NLi2Ta4 octahedra that share corners with six NLi3Ta3 octahedra and edges with twelve NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth N3- site, N3- is bonded to two Li1+ and four Ta+4.33+ atoms to form NLi2Ta4 octahedra that share corners with six NLi3Ta3 octahedra and edges with twelve NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TaN3 by Materials Project

Li4TaN3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.34 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with four equivalent LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with four equivalent TaN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.20 Å) Li–N bond lengths. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with six LiN4 tetrahedra, and an edgeedge with one LiN4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.03 Å) Ta–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded to six Li1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing NLi6Ta pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTa3N4 by Materials Project

LiTa3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with two equivalent LiN6 octahedra, edges with four TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.12–2.18 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.14–2.19 Å. In the third Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, an edgeedge with one LiN6 octahedra, edges with five TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.12–2.23 Å. There are six inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the third Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, an edgeedge with one TaN6 octahedra, edges with five LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.04–2.22 Å. In the fourth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with two equivalent TaN6 octahedra, edges with four LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.04–2.23 Å. In the fifth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the sixth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.13–2.16 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the second N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. In the third N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the fourth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the fifth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the sixth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaN2 by Materials Project

LiTaN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.56 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–N bond distances ranging from 2.06–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–N bond distances ranging from 2.03–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaN2 by Materials Project

LiTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Li–N bond lengths are 2.24 Å. Ta5+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent LiN6 octahedra, edges with six equivalent LiN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. All Ta–N bond lengths are 2.14 Å. N3- is bonded to three equivalent Li1+ and three equivalent Ta5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–48°.

36 MATERIALS SCIENCE↗