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DOE OSTI2020

Materials Data on Sm4Fe31Si3 by Materials Project

Sm4Fe31Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.26 Å. Both Sm–Si bond lengths are 3.11 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. The Sm–Si bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. There are one shorter (3.18 Å) and two longer (3.21 Å) Sm–Si bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.26 Å. There are two shorter (3.18 Å) and one longer (3.21 Å) Sm–Si bond lengths. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. The Fe–Si bond length is 2.51 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–Si bond length is 2.63 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. The Fe–Si bond length is 2.51 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Si2 cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. The Fe–Si bond length is 2.41 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Si bond length is 2.42 Å. In the fifteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Si bond lengths. In the sixteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with two SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. The Fe–Si bond length is 2.42 Å. In the seventeenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.41 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Si atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–Si bond length is 2.60 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Si atoms. The Fe–Fe bond length is 2.64 Å. Both Fe–Si bond lengths are 2.59 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.45 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.47 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe7Si2 cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Si atoms to form distorted FeSm3Fe7Si2 cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Si bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to three Sm and nine Fe atoms to form SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the second Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the third Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.89 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Ta atoms. In the third O site, O is bonded to three Sr, one La, and two equivalent Al atoms to form distorted OSr3LaAl2 octahedra that share corners with two equivalent OSr3LaAl2 octahedra and faces with eight OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the sixth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eleventh O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Ni by Materials Project

Ti4NiAl11 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent NiTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.74–3.01 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Ni and eight Al atoms to form TiAl8Ni4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. All Ti–Ni bond lengths are 2.76 Å. There are four shorter (2.67 Å) and four longer (2.76 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Ni is bonded to four equivalent Ti and eight Al atoms to form NiTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.74 Å) Ni–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the third Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Ni4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Zn by Materials Project

Ti4ZnAl11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent ZnTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Zn4 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, a faceface with one ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.97 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Zn2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Zn and eight Al atoms to form TiAl8Zn4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Zn2 cuboctahedra. All Ti–Zn bond lengths are 2.76 Å. There are four shorter (2.75 Å) and four longer (2.90 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Zn is bonded to four equivalent Ti and eight Al atoms to form ZnTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent ZnTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.84 Å) Zn–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Zn, and six Al atoms to form AlTi4Al6Zn2 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Zn2 cuboctahedra, faces with two equivalent ZnTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.88 Å. In the third Al site, Al is bonded to four Ti, two equivalent Zn, and six Al atoms to form AlTi4Al6Zn2 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Zn2 cuboctahedra, faces with two equivalent ZnTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Zn2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Zn4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent ZnTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Zn4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31Co3 by Materials Project

Sm4Fe31Co3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. Both Sm–Co bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Co atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. The Sm–Co bond length is 3.11 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. The Fe–Co bond length is 2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Co bond length is 2.64 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Co2 cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. The Fe–Co bond length is 2.44 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.43 Å. In the fifteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with two CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.44 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. Both Fe–Co bond lengths are 2.44 Å. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.44 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are one shorter (2.63 Å) and one longer (2.64 Å) Fe–Fe bond lengths. The Fe–Co bond length is 2.63 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Fe–Co bond lengths. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe7Co2 cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the second Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the third Co site, Co is bonded to three Sm and nine Fe atoms to form CoSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ni5S21 by Materials Project

La9Ni5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.09 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. There are ten inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the second Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.10 Å. In the third Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.07 Å. In the fourth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.16–3.09 Å. In the fifth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.09 Å. In the sixth Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the seventh Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.43–2.46 Å. In the eighth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.50 Å. In the ninth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.42–2.50 Å. In the tenth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.44–2.46 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the seventeenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-second S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-third S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMg149 by Materials Project

Mg149Sm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sm atom to form MgSmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.35 Å. The Mg–Sm bond length is 3.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Sm atom to form MgSmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgSmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. The Mg–Sm bond length is 3.27 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgSmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Sm is bonded to twelve Mg atoms to form SmMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg149Ta by Materials Project

Mg149Ta is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Ta atom to form MgMg11Ta cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. The Mg–Ta bond length is 3.10 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TaMg12 cuboctahedra, corners with seventeen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one Ta atom to form distorted MgMg11Ta cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. The Mg–Ta bond length is 3.09 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TaMg12 cuboctahedra, corners with seventeen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Ta is bonded to twelve Mg atoms to form TaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9S10 by Materials Project

Ti9S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.51 Å. In the sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.65 Å. In the eighth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.54 Å. In the ninth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.53 Å. In the tenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the eleventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.64 Å. In the twelfth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the thirteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.48–2.51 Å. In the fifteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.57 Å. In the sixteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.57 Å. In the seventeenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.39–2.64 Å. In the eighteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the nineteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.52 Å. In the twentieth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the twenty-fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.48–2.50 Å. In the twenty-sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.64 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with three STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with four STi5 trigonal bipyramids, edges with three STi6 pentagonal pyramids, edges with four STi5 square pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the second S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with three STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with five STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with two STi5 trigonal bipyramids. In the third S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with five STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with two STi6 pentagonal pyramids, edges with four STi5 square pyramids, and edges with two STi5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with two STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the eighth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 octahedra, corners with two STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with six STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the ninth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, an edgeedge with one STi6 octahedra, edges with five STi6 pentagonal pyramids, edges with two STi5 square pyramids, and edges with four STi5 trigonal bipyramids. In the tenth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with four STi5 square pyramids, corners with four STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with six STi6 pentagonal pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 octahedra, corners with three STi6 pentagonal pyramids, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the twelfth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the thirteenth S2- site, S2- is bonded to six Ti+2.22+ atoms to form STi6 octahedra that share corners with four STi6 pentagonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Sb26 by Materials Project

Mn27Sb26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.84 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.75 Å) and five longer (2.76 Å) Mn–Sb bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Sb bond distances ranging from 2.64–2.76 Å. In the ninth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.75 Å. In the tenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the eleventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.74 Å) and two longer (2.76 Å) Mn–Sb bond lengths. In the twelfth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.78 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.77 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.77 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.74 Å) and four longer (2.75 Å) Mn–Sb bond lengths. In the twenty-fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.85 Å. In the twenty-fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the twenty-sixth Mn2+ site, Mn2+ is bonded to five Sb+2.08- atoms to form a mixture of corner and face-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mn–Sb bond distances ranging from 2.52–2.73 Å. In the twenty-seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.83 Å. There are twenty-six inequivalent Sb+2.08- sites. In the first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the ninth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the tenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eleventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twelfth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the thirteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventeenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the nineteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twentieth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-second Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-third Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6FeCo7O24 by Materials Project

Sr2Ca6FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. There are two 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.71 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 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 FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.94 Å) Co–O bond length. 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 equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.96 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 two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the second O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OSrCa3Co2 octahedra, edges with four OSrCa3FeCo octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Cr7FeO24 by Materials Project

Sm3La5Cr7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are eleven shorter (2.76 Å) and one longer (2.77 Å) Sm–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–O bond lengths are 1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. The O–Cr bond length is 1.97 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. The O–Cr bond length is 1.96 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Cr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiFeO6 by Materials Project

Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.86–2.96 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 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 three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the eighth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the ninth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the tenth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the twelfth O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaCrFe4O15 by Materials Project

Sr4LaCrFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.88–1.95 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 two equivalent CrO6 octahedra, corners with four FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two equivalent La, one Cr, and one Fe atom. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra and faces with six OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Cr, and one Fe atom. In the sixth O site, O is bonded to three Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with nine OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to three Sr, one La, and two Fe atoms to form distorted OSr3LaFe2 octahedra that share corners with eight OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with five OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr(IrO3)3 by Materials Project

Ba2Sr(IrO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with two BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.98 Å) Sr–O bond lengths. There are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sr2+, and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CrFe33C4 by Materials Project

Sm4CrFe33C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.40 Å. Both Sm–C bond lengths are 2.54 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.40 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.75 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the second Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. The Fe–C bond length is 1.92 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.92 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–C bond length is 1.86 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. The Fe–C bond length is 1.86 Å. In the seventeenth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.67 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.68 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four CSm2Fe4 octahedra. Both Fe–Fe bond lengths are 2.65 Å. In the thirtieth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm3CrFe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. The Fe–Fe bond length is 2.69 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3CrFe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with six FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedr

36 MATERIALS SCIENCE↗