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DOE OSTI2020

Materials Data on Sr2Zn3Cd by Materials Project

Sr2CdZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one SrMg sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. All Mg–Mg bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaB14H5O26 by Materials Project

SrCaB14H3O26H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrCaB14H3O26 framework. In the SrCaB14H3O26 framework, Sr is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.73 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.71 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the tenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Sr atom. In the second H site, H is bonded in a single-bond geometry to one Ca atom. In the third H site, H is bonded in a single-bond geometry to one Sr atom. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one B atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to three B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Fe8O23 by Materials Project

Sr8Fe8O23 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 twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.63–2.97 Å. In the second 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 2.66–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. 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 face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to four Sr and two 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 in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdBi2 by Materials Project

SrCdBi2 is Parent of FeAs superconductors-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 in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing CdBi4 cuboctahedra. All Cd–Bi bond lengths are 3.10 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiInGe2 by Materials Project

LiSr2InGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to one In and four Ge atoms. The Li–In bond length is 3.03 Å. There are a spread of Li–Ge bond distances ranging from 2.80–2.94 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to three equivalent In and five Ge atoms. There are two shorter (3.76 Å) and one longer (3.77 Å) Sr–In bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.23–3.35 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to four equivalent In and five Ge atoms. There are two shorter (3.44 Å) and two longer (3.63 Å) Sr–In bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.22–3.27 Å. In is bonded in a 12-coordinate geometry to one Li, seven Sr, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.92–2.96 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four Sr, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Sr, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21(Mn2Sb9)2 by Materials Project

Sr21(Mn2Sb9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.76 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with three SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.58 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.28–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with two SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three SrSb6 octahedra, a faceface with one SrSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.21–4.10 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with four SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.89 Å. In the ninth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.83 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.81 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Sr–Sb bond distances ranging from 3.23–3.54 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with eight SrSb6 octahedra, corners with two MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Sr–Sb bond distances ranging from 3.44–3.78 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, edges with four SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, and faces with two SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–94°. There are a spread of Mn–Sb bond distances ranging from 2.77–2.84 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.85 Å. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Sr2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Sr2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Sr2+ and two equivalent Mn2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Sr2+ and three Mn2+ atoms. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 5-coordinate geometry to five Sr2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.93 Å. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.99 Å. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3In4Pb by Materials Project

Sr3In4Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to nine In and two equivalent Pb atoms. There are a spread of Sr–In bond distances ranging from 3.56–3.86 Å. Both Sr–Pb bond lengths are 3.55 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six In and three equivalent Pb atoms. There are two shorter (3.64 Å) and four longer (3.72 Å) Sr–In bond lengths. There are one shorter (3.54 Å) and two longer (3.60 Å) Sr–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Sr, three equivalent In, and one Pb atom. There are two shorter (2.96 Å) and one longer (3.15 Å) In–In bond lengths. The In–Pb bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr and four In atoms. The In–In bond length is 3.01 Å. Pb is bonded in a 9-coordinate geometry to seven Sr and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sr2Nd9Ti20O60 by Materials Project

Na9Sr2Nd9Ti20O60 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.97 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.76 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fifth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.79 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Nd, and two Ti atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to two Na, one Sr, one Nd, and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, and two Ti atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Sr, two Nd, and two Ti atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nd, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
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↗