DOI: 10.17188/1302668
title: Materials Data on Li15Zr7(Cu3O14)2 by Materials Project

description: Li15Zr7(Cu3O14)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.10–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.70 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.09–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four ZrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.43 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with two CuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with three CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with three CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Zr–O bond distances ranging from 2.11–2.14 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.44 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 2.03–2.32 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–O bond distances ranging from 1.99–2.33 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 2.04–2.33 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Zr4+, and one Cu+2.17+ atom to form OLi4ZrCu octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to three Li1+, two Zr4+, and one Cu+2.17+ atom to form a mixture of edge and corner-sharing OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Zr4+, and two Cu+2.17+ atoms to form OLi3ZrCu2 octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth O2- site, O2- is bonded to three Li1+, one Zr4+, and two Cu+2.17+ atoms to form OLi3ZrCu2 octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to three Li1+, two Zr4+, and one Cu+2.17+ atom to form a mixture of edge and corner-sharing OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Zr