DOI: 10.17188/1696972
title: Materials Data on Ba8Li13GaSb12 by Materials Project

description: Li13Ba8GaSb12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb6 octahedra, corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Li–Sb bond distances ranging from 2.86–3.01 Å. In the second Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Li–Sb bond distances ranging from 2.87–3.10 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb6 octahedra, corners with three BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with six LiSb4 tetrahedra, edges with three BaSb6 octahedra, edges with two equivalent LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are three shorter (2.92 Å) and one longer (3.04 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–Sb bond distances ranging from 2.86–3.10 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with two equivalent LiSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Li–Sb bond distances ranging from 2.90–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb6 octahedra, a cornercorner with one BaSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Li–Sb bond distances ranging from 2.92–3.06 Å. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with two equivalent LiSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.96 Å) and one longer (3.06 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb6 octahedra, a cornercorner with one BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Li–Sb bond distances ranging from 2.89–3.16 Å. In the ninth Li1+ site, Li1+ is bonded to six Sb+2.67- atoms to form distorted LiSb6 octahedra that share corners with eight BaSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent LiSb6 octahedra, faces with two BaSb6 octahedra, faces with two equivalent GaSb4 tetrahedra, and faces with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–Sb bond distances ranging from 3.21–3.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Li–Sb bond distances ranging from 3.35–3.47 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Li–Sb bond distances ranging from 2.83–3.03 Å. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, edges with three LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Li–Sb bond distances ranging from 2.84–2.95 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are two shorter (2.82 Å) and two longer (3.08 Å) Li–Sb bond lengths. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–4.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb6 octahedra, a cornercorner with one GaSb4 tetrahedra, corners with seven LiSb4 tetrahedra, edges with four BaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, edges with five LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.63 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with eight LiSb4 tetrahedra, edges with four BaSb6 octahedra, and edges with seven LiSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with three equivalent GaSb4 tetrahedra, corners with five LiSb4 tetrahedra, edges with four BaSb6 octahedra, edges with seven LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ba–Sb bond distances ranging from 3.44–3.69 Å. In the eighth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with eight LiSb4 tetrahedra, edges with four BaSb6 octahedra, and edges with seven LiSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.50–3.59 Å. Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with six LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with four LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of Ga–Sb bond distances ranging from 2.75–2.94 Å. There are twelve inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to five Li1+, three Ba2+, and two equivalent Ga3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. In the eighth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. In the ninth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Li1+, four Ba2+, and one Ga3+ atom. In the tenth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to six Li1+ and four Ba2+ atoms. In the eleventh Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Li1+, four Ba2+, and one Ga3+ atom. In the twelfth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to six Li1+ and four Ba2+ atoms.