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DOE OSTI2020

Materials Data on Na2Sr6ZnFe6F34 by Materials Project

Na2Sr6Fe6ZnF34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.99 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two ZnF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Na–F bond distances ranging from 2.24–2.44 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two ZnF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–F bond distances ranging from 2.30–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.98 Å. There are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.55–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.75 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.70 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.76 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.73 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.53–3.02 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.96 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the fourth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–F bond distances ranging from 1.93–2.00 Å. In the fifth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Fe–F bond distances ranging from 1.90–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the eighth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. In the ninth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–F bond distances ranging from 1.90–2.01 Å. In the tenth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–F bond distances ranging from 1.91–1.98 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two NaF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Zn–F bond distances ranging from 2.00–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two NaF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zn–F bond distances ranging from 2.04–2.14 Å. There are sixty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sr2+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Fe3+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the twenty-third F1- site, F1- is bonded to two Na1+, one Sr2+, and one Fe3+ atom to form distorted FNa2SrFe tetrahedra that share corners with two FNaSr2Zn tetrahedra and an edgeedge with one FNa2SrZn tetrahedra. In the twenty-fourth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Zn2+ atom to form distorted FNa2SrZn tetrahedra that share corners with three FNaSr2Zn tetrahedra and an edgeedge with one FNa2SrFe tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-ninth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Fe3+ atom to form distorted FNaSr2Fe tetrahedra that share corners with two FNaSr2Zn tetrahedra and an edgeedge with one FNaSr2Fe tetrahedra. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Zn2+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-eighth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Fe3+ atom to form distorted FNaSr2Fe tetrahedra that share a cornercorner with one FNa2SrFe tetrahedra and an edgeedge with one FNaSr2Fe tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Zn2+ atom to form distorted FNaSr2Zn tetrahedra that share corners with two FNa2SrZn tetrahedra and an edgeedge with one FNa2SrFe tetr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Co10O27 by Materials Project

Sr12Co10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.05 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.76 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.17 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.13 Å. There are ten inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one CoO6 octahedra and a faceface with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.93–2.09 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.37 Å. In the fifth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.93 Å. In the sixth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.20 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.01 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one CoO6 octahedra and a faceface with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.08 Å. In the tenth Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.27 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Co3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Lu by Materials Project

Sr3Lu1 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Lu atoms to form SrSr8Lu4 cuboctahedra that share corners with twelve equivalent SrSr8Lu4 cuboctahedra, edges with eight equivalent LuSr12 cuboctahedra, edges with sixteen SrSr8Lu4 cuboctahedra, faces with four equivalent LuSr12 cuboctahedra, and faces with fourteen SrSr8Lu4 cuboctahedra. There are four shorter (4.02 Å) and four longer (4.04 Å) Sr–Sr bond lengths. All Sr–Lu bond lengths are 4.04 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Lu atoms to form SrSr8Lu4 cuboctahedra that share corners with four equivalent SrSr8Lu4 cuboctahedra, corners with eight equivalent LuSr12 cuboctahedra, edges with twenty-four SrSr8Lu4 cuboctahedra, faces with six equivalent LuSr12 cuboctahedra, and faces with twelve SrSr8Lu4 cuboctahedra. All Sr–Lu bond lengths are 4.02 Å. Lu is bonded to twelve Sr atoms to form LuSr12 cuboctahedra that share corners with four equivalent LuSr12 cuboctahedra, corners with eight equivalent SrSr8Lu4 cuboctahedra, edges with eight equivalent LuSr12 cuboctahedra, edges with sixteen equivalent SrSr8Lu4 cuboctahedra, faces with four equivalent LuSr12 cuboctahedra, and faces with fourteen SrSr8Lu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6YGa3(Cu2O7)3 by Materials Project

Sr6YGa3(Cu2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.04 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.02 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.04 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. There are eleven inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.95 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the seventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. In the eighth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the ninth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. In the tenth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.94 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. The O–Cu bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. The O–Cu bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Cu3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. The O–Cu bond length is 1.93 Å. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Cu3+ atoms. The O–Cu bond length is 1.85 Å. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7(FeO3)8 by Materials Project

BaSr7(FeO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.83 Å. 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 twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nb by Materials Project

Sr3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Nb atoms to form a mixture of distorted edge, face, and corner-sharing SrSr4Nb4 tetrahedra. All Sr–Sr bond lengths are 3.72 Å. All Sr–Nb bond lengths are 3.72 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Nb atoms. All Sr–Nb bond lengths are 4.29 Å. Nb is bonded in a body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ga2Cl2O5 by Materials Project

Sr3Ga2O5Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.87 Å. There are a spread of Sr–Cl bond distances ranging from 3.14–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. There are a spread of Sr–Cl bond distances ranging from 3.14–3.47 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. There are a spread of Sr–Cl bond distances ranging from 3.14–3.28 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.59 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. There are a spread of Sr–Cl bond distances ranging from 3.13–3.30 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.72 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.61 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to six Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to six Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen SrSr8Ca4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.18 Å) Sr–Sr bond lengths. All Sr–Ca bond lengths are 4.17 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with four equivalent SrSr8Ca4 cuboctahedra, corners with eight equivalent CaSr12 cuboctahedra, edges with twenty-four SrSr8Ca4 cuboctahedra, faces with six equivalent CaSr12 cuboctahedra, and faces with twelve SrSr8Ca4 cuboctahedra. All Sr–Ca bond lengths are 4.18 Å. Ca is bonded to twelve Sr atoms to form CaSr12 cuboctahedra that share corners with four equivalent CaSr12 cuboctahedra, corners with eight equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen SrSr8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Zr by Materials Project

Sr3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Zr atoms to form distorted SrSr8Zr4 cuboctahedra that share corners with twelve equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen SrSr8Zr4 cuboctahedra. There are four shorter (3.90 Å) and four longer (3.93 Å) Sr–Sr bond lengths. All Sr–Zr bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Zr atoms to form SrSr8Zr4 cuboctahedra that share corners with four equivalent SrSr8Zr4 cuboctahedra, corners with eight equivalent ZrSr12 cuboctahedra, edges with twenty-four SrSr8Zr4 cuboctahedra, faces with six equivalent ZrSr12 cuboctahedra, and faces with twelve SrSr8Zr4 cuboctahedra. All Sr–Zr bond lengths are 3.93 Å. Zr is bonded to twelve Sr atoms to form ZrSr12 cuboctahedra that share corners with four equivalent ZrSr12 cuboctahedra, corners with eight equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen SrSr8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Fe4Co4O23 by Materials Project

Sr8Co4Fe4O23 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.90 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four equivalent FeO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–2.93 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is four shorter (1.86 Å) and one longer (1.87 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr, one Fe, and one Co atom. In the second O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the third O site, O is bonded to four Sr, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Co atoms. In the fifth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra and faces with eight equivalent OSr4FeCo octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2O9 by Materials Project

Sr3Co2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form a mixture of face and corner-sharing SrO12 cuboctahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.94 Å. Co is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.90–2.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Co atoms. In the second O site, O is bonded to four equivalent Sr, one Co, and one O atom to form a mixture of distorted edge and corner-sharing OSr4CoO octahedra. The corner-sharing octahedra tilt angles range from 1–25°. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a linear geometry to one Sr and one O atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Co atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Co atoms to form a mixture of distorted edge and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Th by Materials Project

Sr3Th is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Th atoms to form distorted SrSr8Th4 cuboctahedra that share corners with twelve equivalent SrSr8Th4 cuboctahedra, edges with eight equivalent ThSr12 cuboctahedra, edges with sixteen SrSr8Th4 cuboctahedra, faces with four equivalent ThSr12 cuboctahedra, and faces with fourteen SrSr8Th4 cuboctahedra. There are four shorter (4.00 Å) and four longer (4.07 Å) Sr–Sr bond lengths. All Sr–Th bond lengths are 4.00 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Th atoms to form SrSr8Th4 cuboctahedra that share corners with four equivalent SrSr8Th4 cuboctahedra, corners with eight equivalent ThSr12 cuboctahedra, edges with twenty-four SrSr8Th4 cuboctahedra, faces with six equivalent ThSr12 cuboctahedra, and faces with twelve SrSr8Th4 cuboctahedra. All Sr–Th bond lengths are 4.07 Å. Th is bonded to twelve Sr atoms to form ThSr12 cuboctahedra that share corners with four equivalent ThSr12 cuboctahedra, corners with eight equivalent SrSr8Th4 cuboctahedra, edges with eight equivalent ThSr12 cuboctahedra, edges with sixteen equivalent SrSr8Th4 cuboctahedra, faces with four equivalent ThSr12 cuboctahedra, and faces with fourteen SrSr8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Eu by Materials Project

Sr3Eu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with twelve equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen SrSr8Eu4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.23 Å) Sr–Sr bond lengths. All Sr–Eu bond lengths are 4.22 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with four equivalent SrSr8Eu4 cuboctahedra, corners with eight equivalent EuSr12 cuboctahedra, edges with twenty-four SrSr8Eu4 cuboctahedra, faces with six equivalent EuSr12 cuboctahedra, and faces with twelve SrSr8Eu4 cuboctahedra. All Sr–Eu bond lengths are 4.23 Å. Eu is bonded to twelve Sr atoms to form EuSr12 cuboctahedra that share corners with four equivalent EuSr12 cuboctahedra, corners with eight equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen equivalent SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen SrSr8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2LiGe3 by Materials Project

LiSr2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Sr and five Ge atoms. The Li–Sr bond length is 3.46 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.94 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.34 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Li and nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.32–3.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Sr, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Sr, and two Ge atoms. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tl(FeO4)2 by Materials Project

TlSr3Fe2O8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.94–2.26 Å. Tl is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4TlFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the fifth O site, O is bonded in a see-saw-like geometry to two equivalent Sr and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Sr–O bond lengths. 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 six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3W by Materials Project

Sr3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing SrSr4W4 tetrahedra. All Sr–Sr bond lengths are 3.58 Å. All Sr–W bond lengths are 3.58 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent W atoms. All Sr–W bond lengths are 4.13 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La by Materials Project

LaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent La atoms. All Sr–Sr bond lengths are 3.97 Å. All Sr–La bond lengths are 3.97 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent La atoms. All Sr–La bond lengths are 4.59 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗