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DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the second Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. All Pd–Cu bond lengths are 2.63 Å. In the third Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.63 Å) Pd–Cu bond lengths. In the fourth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the sixth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the seventh Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.63 Å) Pd–Cu bond lengths. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. In the sixth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are six shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the twelfth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.62 Å. In the thirteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the fourteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. In the fifteenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the sixteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr8NdTi10O30 by Materials Project

NaSr8NdTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–2.90 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–3.00 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.99 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is two shorter (1.95 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Ti–O bond lengths are 1.97 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Ti–O bond lengths are 1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Ti–O bond lengths are 1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Nd3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Re17O48 by Materials Project

Re17Co7O48 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Re+4.82+ sites. In the first Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Re–O bond distances ranging from 1.90–2.02 Å. In the second Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Re–O bond distances ranging from 1.94–2.02 Å. In the third Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Re–O bond distances ranging from 1.94–2.05 Å. In the fourth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Re–O bond distances ranging from 1.86–2.09 Å. In the fifth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Re–O bond distances ranging from 1.94–2.08 Å. In the sixth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Re–O bond distances ranging from 1.94–2.10 Å. In the seventh Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the eighth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Re–O bond distances ranging from 1.86–2.11 Å. In the ninth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the tenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the eleventh Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Re–O bond distances ranging from 1.92–2.08 Å. In the twelfth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Re–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Re–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the sixteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.87–2.09 Å. In the seventeenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.93–2.09 Å. There are seven inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Co–O bond distances ranging from 2.02–2.13 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.82+ and two Co2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.82+ and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Re+4.82+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Re+4.82+ atoms. In the thirty-sixth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La5Mn9CuO30 by Materials Project

Sr5La5Mn9CuO30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–3.02 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.07 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.49–3.06 Å. There are nine inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Cu–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, one Mn+3.67+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Mn+3.67+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Mn+3.67+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn+3.67+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.67+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Mn+3.67+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are one shorter (2.13 Å) and one longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.42 Å. All Zr–O bond lengths are 2.13 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.57 Å. There are one shorter (2.13 Å) and one longer (2.54 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.08–2.43 Å. There are one shorter (2.33 Å) and two longer (2.52 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.10–2.47 Å. There are one shorter (2.28 Å) and two longer (2.51 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.54 Å. Both Zr–O bond lengths are 2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.53 Å. Both Zr–O bond lengths are 2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted edge-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.13–2.49 Å. The Zr–O bond length is 2.32 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, and edges with three OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. In the fifth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with four OZr4 tetrahedra, corners with eight NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with two equivalent OZr4 tetrahedra, and edges with four NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. In the seventh N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with five OZr4 tetrahedra, corners with seven NZr4 tetrahedra, edges with six NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with three OZr4 tetrahedra, corners with nine NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with three NZr4 tetrahedra, and edges with three OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. In the second O2- site, O2- is bonded to six Zr4+ atoms to form OZr6 octahedra that share corners with six NZr4 tetrahedra, corners with six OZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, and edges with six NZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Tl2O5 by Materials Project

Sr2Tl2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO6 octahedra, corners with five TlO6 octahedra, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–73°. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with three equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tl–O bond distances ranging from 2.10–2.56 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Tl–O bond distances ranging from 2.15–2.52 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Tl3+ atom to form distorted OSr3Tl tetrahedra that share a cornercorner with one OSr3Tl3 octahedra, corners with three equivalent OSrTl4 square pyramids, corners with two equivalent OSr3Tl tetrahedra, and edges with two equivalent OSr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Sr2+ and three Tl3+ atoms to form OSr3Tl3 octahedra that share corners with two equivalent OSr3Tl3 octahedra, a cornercorner with one OSr3Tl tetrahedra, an edgeedge with one OSr3Tl3 octahedra, edges with four equivalent OSrTl4 square pyramids, and edges with two equivalent OSr3Tl tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and four Tl3+ atoms to form OSrTl4 square pyramids that share corners with two equivalent OSrTl4 square pyramids, corners with three equivalent OSr3Tl tetrahedra, edges with four equivalent OSr3Tl3 octahedra, and an edgeedge with one OSrTl4 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Nb3V3O16 by Materials Project

Li4Nb3V3Mn2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four NbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNbV trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V3+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent OLiNbV2 tetrahedra, corners with six OLiMnV2 trigonal pyramids, and edges with two equivalent OLiMnNbV trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent V3+ atoms to form distorted OLiNbV2 tetrahedra that share corners with two equivalent OLiMnV2 tetrahedra, corners with six OLiMnNbV trigonal pyramids, and an edgeedge with one OLiMnV2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one V3+ atom to form distorted OLiNb2V trigonal pyramids that share corners with four equivalent OLiMnNbV tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two equivalent OLiMnNbV trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Mn2+ atom to form distorted OLiMnNbV trigonal pyramids that share corners with three OLiMnV2 tetrahedra, corners with four OLiMnV2 trigonal pyramids, an edgeedge with one OLiMnV2 tetrahedra, and an edgeedge with one OLiMnNbV trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent V3+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with four OLiMnNbV tetrahedra, corners with three OLiNb2V trigonal pyramids, and an edgeedge with one OLiNbV2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Mn2+ atom to form distorted OLiMnNbV tetrahedra that share a cornercorner with one OLiMnNbV tetrahedra, corners with six OLiMnV2 trigonal pyramids, and an edgeedge with one OLiMnNbV tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuNi(PO4)2 by Materials Project

Li2NiCu(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–O bond distances ranging from 2.14–2.16 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ni–O bond distances ranging from 2.03–2.16 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Bi2O7 by Materials Project

Li6Bi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with three equivalent LiO4 tetrahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five equivalent BiO6 octahedra, corners with three equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one BiO6 octahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–80°. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with five equivalent LiO4 tetrahedra, an edgeedge with one BiO6 octahedra, edges with four equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form OLi4Bi2 octahedra that share corners with six equivalent OLi5Bi octahedra, edges with six OLi4Bi2 octahedra, and edges with four equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form distorted OLi4Bi2 octahedra that share corners with six equivalent OLi3Bi2 trigonal bipyramids, edges with eight OLi4Bi2 octahedra, and an edgeedge with one OLi3Bi2 trigonal bipyramid. In the third O2- site, O2- is bonded to five Li1+ and one Bi4+ atom to form OLi5Bi octahedra that share corners with three equivalent OLi4Bi2 octahedra, a cornercorner with one OLi3Bi2 trigonal bipyramid, edges with seven OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Bi4+ atoms to form distorted OLi3Bi2 trigonal bipyramids that share corners with seven OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 trigonal bipyramids, and edges with six OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TaO5 by Materials Project

Li5TaO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO4 tetrahedra, an edgeedge with one TaO5 trigonal bipyramid, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one TaO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with four equivalent LiO5 square pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six equivalent LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form distorted OLi5Ta octahedra that share corners with four OLi5Ta octahedra, corners with two equivalent OLi4Ta trigonal bipyramids, edges with four OLi5Ta octahedra, and edges with four equivalent OLi4Ta trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–34°. In the second O2- site, O2- is bonded to four Li1+ and one Ta5+ atom to form OLi4Ta trigonal bipyramids that share corners with three OLi5Ta octahedra, corners with two equivalent OLi4Ta trigonal bipyramids, edges with six OLi5Ta octahedra, and an edgeedge with one OLi4Ta trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–69°. In the third O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form distorted OLi5Ta octahedra that share corners with four equivalent OLi5Ta octahedra, corners with two equivalent OLi4Ta trigonal bipyramids, edges with four equivalent OLi5Ta octahedra, and edges with four equivalent OLi4Ta trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr5Sn3O16 by Materials Project

Li4Cr5Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with five CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.77–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 2.06–2.08 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SnO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms to form distorted corner-sharing OLiCrSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.20+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.20+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr3 tetrahedra and an edgeedge with one OLiCr2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr+3.20+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr+3.20+ atoms to form distorted OLiCr3 tetrahedra that share corners with two equivalent OLiCr2Sn tetrahedra and corners with two equivalent OLiCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5NbO5 by Materials Project

Li5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO5 trigonal bipyramid, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.35 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with four equivalent LiO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (2.01 Å) and four longer (2.09 Å) Li–O bond lengths. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.89–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form OLi4Nb trigonal bipyramids that share corners with three OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with six OLi5Nb octahedra, and an edgeedge with one OLi4Nb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–68°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted OLi5Nb octahedra that share corners with four OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with four OLi5Nb octahedra, and edges with four equivalent OLi4Nb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–33°. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted OLi5Nb octahedra that share corners with four equivalent OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with four equivalent OLi5Nb octahedra, and edges with four equivalent OLi4Nb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–33°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo2O5 by Materials Project

Li2TiCo2O5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.98–2.48 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.06–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two Co2+ atoms to form OLi3TiCo2 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and four Co2+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCo4 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Co2+ atoms to form OLi2Ti2Co2 octahedra that share corners with six OLi3TiCo2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Co2+ atoms to form OLi2Ti2Co2 octahedra that share corners with six OLi2Ti2Co2 octahedra and edges with twelve OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSb(PO4)2 by Materials Project

Li2CuSb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–76°. There are a spread of Cu–O bond distances ranging from 2.10–2.55 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Sb–O bond distances ranging from 2.16–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent SbO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CuO6 pentagonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe5B3O13 by Materials Project

Li2Fe5B3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO7 pentagonal bipyramid, corners with two equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, edges with four equivalent FeO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO5 square pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.44 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with three equivalent OLi3FeB trigonal bipyramids, and edges with two equivalent OFe4 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the tenth O2- site, O2- is bonded to three equivalent Li1+, one Fe3+, and one B3+ atom to form distorted OLi3FeB trigonal bipyramids that share corners with three equivalent OFe4 tetrahedra, corners with two equivalent OLi3FeB trigonal bipyramids, and edges with two equivalent OLi3FeB trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of edge and corner-sharing OFe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Fe3(SnO8)2 by Materials Project

Li4Cr3Fe3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.96 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four FeO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.91–2.06 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with three OLiCr2Fe tetrahedra, a cornercorner with one OLiCrFeSn trigonal pyramid, an edgeedge with one OLiCrFeSn tetrahedra, and an edgeedge with one OLiCrFeSn trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Sn tetrahedra and corners with two equivalent OLiCrFeSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two Fe3+ atoms to form distorted OLiCrFe2 tetrahedra that share corners with two equivalent OLiFe2Sn tetrahedra and corners with two equivalent OLiCrFeSn trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom to form distorted OLiCrFeSn tetrahedra that share corners with three OLiCr2Sn tetrahedra, a cornercorner with one OLiCrFeSn trigonal pyramid, an edgeedge with one OLiCr2Sn tetrahedra, and an edgeedge with one OLiCrFeSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom to form distorted OLiCrFeSn trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with two OLiCrFeSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom to form distorted OLiCrFeSn trigonal pyramids that share corners with three OLiCrFe2 tetrahedra and an edgeedge with one OLiFe2Sn tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn4+ atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiCrFe2 tetrahedra, a cornercorner with one OLiCrFeSn trigonal pyramid, and an edgeedge with one OLiCrFeSn trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, one Fe3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Cr3Sn3O16 by Materials Project

Li4Cr3Mn2Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.76–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.81–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four CrO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiCrSn2 tetrahedra, corners with three OLiMnCrSn trigonal pyramids, and edges with two OLiMnCrSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Sn4+ atoms to form distorted OLiCrSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnCrSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra and corners with three equivalent OLiCr2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnCrSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnCrSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, and an edgeedge with one OLiMnCr2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3Sb3O16 by Materials Project

Li6V3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Li–O bond distances ranging from 2.15–2.48 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.03 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.16–2.48 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 2.02–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Sb+3.67+ atoms to form distorted OLi2Sb2 tetrahedra that share corners with two OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. The O–Sb bond length is 1.98 Å. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with six OLi2Sb2 tetrahedra and corners with two equivalent OLiV2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share a cornercorner with one OLi2V2 tetrahedra, corners with three OLi2V2 trigonal pyramids, an edgeedge with one OLi2V2 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+3.67+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLi2Sb2 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two OLi2V2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 tetrahedra that share a cornercorner with one OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, an edgeedge with one OLi2VSb tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. The O–Sb bond length is 1.99 Å.

36 MATERIALS SCIENCE↗