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DOE OSTI2020

Materials Data on K5Na3Nb5(WO8)3 by Materials Project

K5Na3Nb5(WO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.86 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. There are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.97–2.03 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.99–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+, two Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with two equivalent OK3NaW2 octahedra and faces with three OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to three K1+, one Na1+, and two W5+ atoms to form distorted OK3NaW2 octahedra that share corners with two equivalent OK2Na2W2 octahedra and faces with three OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the eleventh O2- site, O2- is bonded to three K1+, one Na1+, one Nb5+, and one W5+ atom to form distorted face-sharing OK3NaNbW octahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to four K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with two equivalent OKNa3W2 octahedra and faces with three OK2Na2W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighteenth O2- site, O2- is bonded to one K1+, three Na1+, and two W5+ atoms to form distorted OKNa3W2 octahedra that share corners with two equivalent OK4W2 octahedra and faces with three OK2Na2W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Nb5+, and one W5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Nb5+, and one W5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Fe3Co5O24 by Materials Project

Sr4Ca4Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.81 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.80 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.81 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.80 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.79–2.09 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.80–2.04 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.79–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the third O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a 6-coordinate geometry to two Sr, two Ca, and two Co atoms. In the fifth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a 6-coordinate geometry to two Sr, two Ca, and two Co atoms. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the eleventh O site, O is bonded to one Sr, three Ca, and two Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with two equivalent OSrCa3Co2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fifteenth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with two equivalent OSr3CaCo2 octahedra, edges with two equivalent OSrCa3Fe2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the twenty-first O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ni7P5 by Materials Project

Tb3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.06 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.93–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.89–2.95 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are two shorter (2.89 Å) and four longer (2.94 Å) Tb–P bond lengths. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.94 Å) and four longer (2.95 Å) Tb–P bond lengths. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.93 Å) and four longer (2.95 Å) Tb–P bond lengths. In the seventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the eighth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the ninth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the tenth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the eleventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the twelfth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the sixth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.38 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.35 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the twentieth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the twenty-fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the ninth P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the eleventh P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the thirteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fourteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.14 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.27–2.45 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.38 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.07 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. There are sixteen 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 LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9(WO3)20 by Materials Project

Ca9(WO3)20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.12 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.68 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.89 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.05 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.88 Å. In the ninth Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.03 Å. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of W–O bond distances ranging from 1.91–2.12 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two W atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the sixth O site, O is bonded to two Ca and two W atoms to form distorted corner-sharing OCa2W2 trigonal pyramids. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the ninth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Ca and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two W atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two W atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Ca and two equivalent W atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventeenth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent W atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the twenty-first O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the twenty-second O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent W atoms. In the twenty-fifth O site, O is bonded to two Ca and two W atoms to form a mixture of edge and corner-sharing OCa2W2 tetrahedra. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two W atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two equivalent W atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the thirtieth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the thirty-third O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent W atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP4O13 by Materials Project

LiFeP4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.86–1.98 Å. In the second Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.87–1.97 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.84–1.92 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one P atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-ninth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Li and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the forty-ninth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fiftieth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the fifty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg2As2H31O23 by Materials Project

KMg2As2H29O22H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one KMg2As2H29O22 framework. In the KMg2As2H29O22 framework, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.79 Å) K–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. There are twenty-nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the nineteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one As5+ and three H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one As5+ and three H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one As5+ and three H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Mn4P8O35F by Materials Project

Li19Mn4P8O35F is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with two MnO5F octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. The Li–F bond length is 2.31 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 tetrahedra that share corners with two MnO5F octahedra, corners with three PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.07–2.69 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two MnO5F octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.48 Å. The Li–F bond length is 2.14 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two MnO6 octahedra, and an edgeedge with one LiO5 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the eighteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.83–2.14 Å. The Mn–F bond length is 1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. The Mn–F bond length is 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There is one shorter (1.53 Å) and three 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 corners with two MnO5F octahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO5 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, and corners with four LiO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn2 tetrahedra, corners with two OLi3P trigonal pyramids, and an edgeedge with one OLi2MnP trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two OLi3P tetrahedra, corners with two equivalent FLi2Mn2 tetrahedra, a cornercorner with one OLi2MnP trigonal pyramid, and an edgeedge with one OLi2MnP trigonal pyramid. In the ninth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi2Mn2 tetrahedra and corners with four OLi3P trigonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with three OLi2Mn2 tetrahedra and corners with two OLi2MnP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn3+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one FLi2Mn2 tetrahedra, corners with two OLi3P tetrahedra, corners with two OLi3P trigonal pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn3+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share corners with three OLi3P tetrahedra, corners with three OLi3P trigonal pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi2Mn2 tetrahedra and corners with four OLi2MnP trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3SnO8 by Materials Project

Li2Mn3SnO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.05–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.03–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.33+, and one Sn4+ atom to form distorted corner-sharing OLiMn2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+3.33+, and one Sn4+ atom to form distorted corner-sharing OLiMn2Sn trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pr19(CoI12)3 by Materials Project

Ca2Pr19(CoI12)3 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six I atoms to form CaI6 octahedra that share edges with six PrCoI5 octahedra. There are two shorter (3.15 Å) and four longer (3.16 Å) Ca–I bond lengths. There are ten inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Pr–Co bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.49 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The Pr–Co bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the third Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.52 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.48 Å. In the fifth Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.50 Å. In the sixth Pr site, Pr is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.51 Å. In the seventh Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.75 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the eighth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.51 Å. In the ninth Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the tenth Pr site, Pr is bonded to six I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six Pr atoms. In the second Co site, Co is bonded in an octahedral geometry to six Pr atoms. There are eighteen inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the tenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the eleventh I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the twelfth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventeenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the eighteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Co3P8O29 by Materials Project

Li9Co3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.88–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.88–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.71 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.71 Å. There are six inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.07 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.07 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the fourteenth O2- s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3V3Cr3Si6B3H3O31 by Materials Project

NaMg3V3Cr3B3Si6H3O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–2.90 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.13 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.12 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 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 1.36–1.43 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 1.34–1.45 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 1.35–1.41 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, corners with two MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, corners with two MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, corners with two MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one V+3.33+, one Cr3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one V+3.33+, one Cr3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one V+3.33+, one Cr3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V+3.33+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V+3.33+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Cr3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V+3.33+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Cr3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Cr3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr3+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two V+3.33+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two V+3.33+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two V+3.33+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe4(BO3)8 by Materials Project

Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the seventh Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the fourth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the ninth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fourteenth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the twenty-second O site, O is bonded to four Li and one B atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V8Ga3(MoS6)4 by Materials Project

V8Ga3(MoS6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.88+ sites. In the first V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, edges with four VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.27–2.58 Å. In the second V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, edges with four VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the third V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, edges with three VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. In the fourth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, edges with three VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the fifth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, and edges with four VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.57 Å. In the sixth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with three VS6 octahedra, and edges with three MoS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. In the seventh V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with four VS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the eighth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with three VS6 octahedra, and edges with three MoS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.59 Å. There are four inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five VS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.33–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three GaS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Mo–S bond lengths. In the third Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five VS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Mo–S bond lengths. In the fourth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, and edges with four VS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MoS6 octahedra, corners with eight VS6 octahedra, and a cornercorner with one MoS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–66°. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two MoS6 octahedra, corners with nine VS6 octahedra, and a cornercorner with one MoS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–66°. All Ga–S bond lengths are 2.31 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MoS6 octahedra, corners with seven VS6 octahedra, and a cornercorner with one MoS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–66°. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.88+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the second S2- site, S2- is bonded to three V+3.88+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the third S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV2GaMo tetrahedra and edges with three SVGaMo2 tetrahedra. In the fourth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SV2GaMo tetrahedra. In the fifth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SV2GaMo tetrahedra. In the sixth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the seventh S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the eighth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV2GaMo tetrahedra and edges with three SV3Ga tetrahedra. In the ninth S2- site, S2- is bonded to one V+3.88+, two Mo2+, and one Ga3+ atom to form distorted SVGaMo2 tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the tenth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the eleventh S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SV2GaMo tetrahedra. In the twelfth S2- site, S2- is bonded to one V+3.88+, two Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.88+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.88+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to one V+3.88+ and two Mo2+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one V+3.88+ and two Mo2+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnV3(P2O7)4 by Materials Project

Li4V3Mn(P2O7)4 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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb9B5S21 by Materials Project

Yb9B5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.79–3.07 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.83–3.07 Å. In the third Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.02 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.84–3.07 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–2.92 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS6 pentagonal pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.01 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–2.93 Å. In the eighth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.74–3.17 Å. In the ninth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.78–2.96 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.80–3.08 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.37 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.13 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.71–3.00 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.28 Å. In the fifteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.72–3.29 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.20 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.72–3.06 Å. In the eighteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.35 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids and a cornercorner with one YbS6 pentagonal pyramid. There are a spread of B–S bond distances ranging from 1.86–2.01 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with three YbS7 pentagonal bipyramids and an edgeedge with one YbS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.87–2.00 Å. In the third B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids and an edgeedge with one YbS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.88–1.99 Å. In the fourth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids, a cornercorner with one YbS6 pentagonal pyramid, and edges with two YbS7 pentagonal bipyramids. There is three shorter (1.95 Å) and one longer (1.96 Å) B–S bond length. In the fifth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one YbS6 pentagonal pyramid. There is three shorter (1.94 Å) and one longer (1.96 Å) B–S bond length. In the sixth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three YbS7 pentagonal bipyramids and edges with two YbS7 pentagonal bipyramids. There are a spread of B–S bond distances ranging from 1.93–1.96 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. In the eighth B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 trigonal pyramids that share corners with three YbS7 pentagonal bipyramids and corners with two SYb3S trigonal pyramids. There are a spread of B–S bond distances ranging from 1.84–2.54 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to four S2- atoms. There are a spread of B–S bond distances ranging from 1.83–2.75 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Yb3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Yb3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+, one B3+, and one S2- atom. The S–S bond length is 2.14 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Yb3+ and one B3+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb3+, one B3+, and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.03 Å. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.03 Å. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb3+, one B3+, and two S2- atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-eighth S2- site, S2- is bonded to three Yb3+ and one S2- atom to form distorted SYb3S trigonal pyramids that share a cornercorner with one BS4 trigonal pyramid and an edgeedge with one SYb3S trigonal pyramid. The S–S bond length is 2.06 Å. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirtieth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-second S2- site, S2- is bonded to three Yb3+ and one S2- atom to form distorted SYb3S trigonal pyramids that share a cornercorner with one BS4 trigonal pyramid, a cornercorner with one SYb3B trigonal pyramid, and an edgeedge with one SYb3S trigonal pyramid. The S–S bond length is 2.06 Å. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one B3+ and two S2- atoms. In the thirty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-ninth S2- site, S2- is bonded to three Yb3+ and one B3+ atom to form distorted corner-sharing SYb3B trigonal pyramids. In the fortieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the forty-first S2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 trigonal pyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.22 Å. In the third Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the fourth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the fifth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.22 Å. In the sixth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.23 Å. There are six inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CdO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-first O site, O is bonded in a distorted linear geometry to one Cd and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗