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DOE OSTI2020

Materials Data on Sr3CaTi3MnO12 by Materials Project

Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.79 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Cr8O24 by Materials Project

Sm3La5Cr8O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Sm–O bond lengths are 2.76 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) La–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlFe2 by Materials Project

TbFe2Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Tb–Fe bond lengths are 3.11 Å. There are three shorter (3.12 Å) and six longer (3.15 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Al atoms. There are six shorter (3.06 Å) and six longer (3.24 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.39 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to six equivalent Tb and six equivalent Al atoms to form FeTb6Al6 cuboctahedra that share corners with twelve equivalent AlTb5Al4Fe3 cuboctahedra, edges with six equivalent FeTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb5Al4Fe3 cuboctahedra. All Fe–Al bond lengths are 2.67 Å. In the fifth Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with six equivalent AlTb5Al4Fe3 cuboctahedra, corners with eleven FeTb6Fe6 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, a faceface with one AlTb5Al4Fe3 cuboctahedra, and faces with thirteen FeTb6Fe6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Al is bonded to five Tb, three Fe, and four equivalent Al atoms to form distorted AlTb5Al4Fe3 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with nine equivalent AlTb5Al4Fe3 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, faces with four FeTb6Al6 cuboctahedra, and faces with ten equivalent AlTb5Al4Fe3 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.69 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.99–2.11 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.99–2.16 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.77–2.08 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the fifteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiPbS3 by Materials Project

TlPbBiS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent TlS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Tl–S bond distances ranging from 3.00–3.26 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Pb–S bond distances ranging from 2.86–3.26 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Bi–S bond distances ranging from 2.82–3.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6MnNi3(SbO6)2 by Materials Project

Na6MnNi3(SbO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.39–2.44 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are two shorter (2.33 Å) and four longer (2.45 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO6 octahedra, edges with three NiO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are two shorter (2.21 Å) and four longer (2.22 Å) Mn–O bond lengths. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ni–O bond distances ranging from 2.14–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with three NiO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.14 Å) and four longer (2.15 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ni–O bond distances ranging from 2.13–2.15 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.03 Å) and two longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Mn2+, one Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3MnNiSb octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Na1+, two Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Na1+, two Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Na1+, two Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to three Na1+, one Mn2+, one Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3MnNiSb octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Na1+, one Mn2+, one Ni2+, and one Sb5+ atom to form ONa3MnNiSb octahedra that share corners with six ONa3Ni2Sb octahedra and edges with twelve ONa3MnNiSb octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine equivalent Ga atoms. All Lu–Ni bond lengths are 2.99 Å. There are six shorter (2.98 Å) and three longer (3.02 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are six shorter (2.89 Å) and six longer (3.01 Å) Lu–Ni bond lengths. In the third Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.94 Å) and six longer (3.18 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.44 Å. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.47 Å. All Ni–Ga bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ni7 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded to six equivalent Lu and six equivalent Ga atoms to form NiLu6Ga6 cuboctahedra that share corners with twelve equivalent GaLu5Ga4Ni3 cuboctahedra, edges with six equivalent NiLu6Ga6 cuboctahedra, and faces with eighteen equivalent GaLu5Ga4Ni3 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. In the fifth Ni site, Ni is bonded to five Lu and seven Ni atoms to form NiLu5Ni7 cuboctahedra that share corners with six equivalent GaLu5Ga4Ni3 cuboctahedra, corners with eleven NiLu6Ni6 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, a faceface with one GaLu5Ga4Ni3 cuboctahedra, and faces with thirteen NiLu6Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Ga is bonded to five Lu, three Ni, and four equivalent Ga atoms to form distorted GaLu5Ga4Ni3 cuboctahedra that share corners with eight NiLu6Ga6 cuboctahedra, corners with nine equivalent GaLu5Ga4Ni3 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, faces with four NiLu6Ga6 cuboctahedra, and faces with ten equivalent GaLu5Ga4Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Mn3Cu9P7 by Materials Project

Nd2Mn3Cu9P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with twelve CuP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.96–2.99 Å. In the second Nd3+ site, Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with four MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with two MnP5 square pyramids, edges with nine CuP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.96–2.98 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with three MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.41–2.68 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Mn–P bond distances ranging from 2.38–2.68 Å. In the third Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with three MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.70 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.42 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.32–2.45 Å. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.29–2.44 Å. In the sixth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four NdP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.31–2.42 Å. In the seventh Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with three MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.49 Å. In the eighth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with two MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.41–2.46 Å. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with three MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three NdP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.50 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Mn2+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.83–2.05 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.40 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with five OLi3MnCo2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with four OLi3Mn2Co octahedra and edges with nine OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with ten OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg6O7 by Materials Project

RbNaMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.73 Å) and one longer (2.98 Å) Rb–O bond lengths. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Na–O bond distances ranging from 2.12–2.44 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent NaO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.13 Å. In the third Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and four equivalent Mg2+ atoms to form ONaMg4 square pyramids that share a cornercorner with one ORbNaMg4 octahedra, corners with four equivalent ONaMg4 square pyramids, corners with four equivalent ORb2Mg3 trigonal bipyramids, and edges with four equivalent ONa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Rb1+, one Na1+, and four equivalent Mg2+ atoms to form distorted ORbNaMg4 octahedra that share corners with four equivalent ORbNaMg4 octahedra, a cornercorner with one ONaMg4 square pyramid, corners with four equivalent ORb2Mg3 trigonal bipyramids, edges with four equivalent ONa2Mg4 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids and edges with eight ORbNaMg4 octahedra. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and four Mg2+ atoms to form ONa2Mg4 octahedra that share corners with four equivalent ONa2Mg4 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six ORbNaMg4 octahedra, and edges with four ONaMg4 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the fifth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with three ORbNaMg4 octahedra, corners with two equivalent ONaMg4 square pyramids, corners with four equivalent ORb2Mg3 trigonal bipyramids, and edges with four equivalent ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30BO31 by Materials Project

RbMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with four MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Rb–O bond distances ranging from 2.41–2.86 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.97–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.98–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.26 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.98–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.64 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. B is bonded in a distorted bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.41 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine ORbMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine ORbMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, four Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten ORbMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four ORbMg5 octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.16–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.17–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.11–2.14 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 six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Co–O bond distances ranging from 1.86–2.21 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Co–O bond distances ranging from 1.78–2.37 Å. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 2.03–2.17 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. In the fourth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2CoO8 by Materials Project

Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.98–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiTe3Pb by Materials Project

AgPbBiTe3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent PbTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ag–Te bond distances ranging from 3.05–3.19 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent PbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Pb–Te bond distances ranging from 3.19–3.29 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Bi–Te bond distances ranging from 3.15–3.20 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(HoS2)11 by Materials Project

La4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.73 Å) and four longer (2.74 Å) Ho–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.49 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with four SLa2Ho3 trigonal bipyramids, corners with two SLaHo3 trigonal pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ho3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with six SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, edges with four SLa2Ho3 trigonal bipyramids, and an edgeedge with one SLaHo3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa3Ho2 trigonal bipyramids, edges with three SLa2Ho3 square pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SLaHo3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa3Ho2 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with four SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa2Ho3 trigonal bipyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SLa2Ho3 square pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with three SLaHo3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ho3+ and one La+2.75+ atom to form distorted SLaHo3 trigonal pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the tenth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with five SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, a cornercorner with one SLaHo3 trigonal pyramid, edges with two equivalent SLa2Ho3 square pyramids, and edges with six SLa2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbPbS3 by Materials Project

AgPbSbS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent AgS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ag–S bond distances ranging from 2.80–2.90 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Pb–S bond distances ranging from 2.87–3.01 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sb–S bond distances ranging from 2.73–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2CoO8 by Materials Project

Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are three shorter (1.94 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are three shorter (2.04 Å) and three longer (2.30 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (2.07 Å) and three longer (2.31 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.17 Å) and three longer (2.18 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (2.12 Å) and three longer (2.14 Å) Li–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are three shorter (2.03 Å) and three longer (2.07 Å) Mn–O bond lengths. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are three shorter (2.00 Å) and three longer (2.06 Å) Mn–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (2.01 Å) and three longer (2.08 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiPbS3 by Materials Project

AgPbBiS3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ag–S bond distances ranging from 2.83–2.91 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–S bond distances ranging from 2.90–3.00 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Bi–S bond distances ranging from 2.81–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗