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DOE OSTI2020

Materials Data on Sr3Al2 by Materials Project

Sr3Al2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to three equivalent Al atoms. All Sr–Al bond lengths are 3.20 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.54 Å) and three longer (3.58 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Sr–Al bond distances ranging from 3.37–3.66 Å. In the fifth Sr site, Sr is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Sr–Al bond distances ranging from 3.35–3.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å.

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 orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 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 four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. 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 is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the third 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 is two shorter (1.97 Å) and four longer (1.99 Å) Fe–O bond length. There are seven inequivalent O sites. In the first 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 twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with eight OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.74 Å) and two longer (2.79 Å) O–Sr bond lengths. Both O–Fe bond lengths are 1.97 Å. In the third O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Sn12Pt11 by Materials Project

Sr6Pt11Sn12 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.37–3.72 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.29–3.61 Å. There are a spread of Sr–Sn bond distances ranging from 3.49–3.78 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.74 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four Sr, one Pt, and four Sn atoms. The Pt–Pt bond length is 2.99 Å. There are two shorter (2.68 Å) and two longer (2.74 Å) Pt–Sn bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pt, and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.70 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.76 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Pt atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pt atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl by Materials Project

AlSr is delta Molybdenum Boride-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.36–3.61 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.11–3.64 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.43 Å) and three longer (3.44 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Sr–Al bond distances ranging from 3.31–3.74 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.85 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr17(Ta5S21)2 by Materials Project

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.01–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.31 Å. In the third Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–S bond distances ranging from 3.02–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.29 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.33 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sr–S bond distances ranging from 3.03–3.14 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sr–S bond distances ranging from 3.03–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.29 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.37 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.04–3.19 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.37 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–S bond distances ranging from 3.04–3.12 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 3.00–3.16 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sr–S bond distances ranging from 3.04–3.28 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.44 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 2.99–3.27 Å. In the seventeenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.96–3.18 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.29–2.85 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.64 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are three shorter (2.35 Å) and three longer (2.64 Å) Ta–S bond lengths. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.63 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted corner-sharing SSr3Ta tetrahedra. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with two SSr3Ta trigonal pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted square co-planar geometry to three Sr2+ and one Ta5+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and a cornercorner with one SSr3Ta trigonal pyramid. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form distorted corner-sharing SSr3Ta2 square pyramids. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the twenty-first S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and a cornercorner with one SSr3Ta trigonal pyramid. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr17(Ta5S21)2 by Materials Project

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.98–3.17 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.29 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.37 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sr–S bond distances ranging from 3.01–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.30 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.14 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.28 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.36 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.21 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.38 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–S bond distances ranging from 3.00–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sr–S bond distances ranging from 3.03–3.21 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.49 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.00–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.29 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.28 Å) and three longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with two SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.37–2.62 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.74 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.34–2.67 Å. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.61 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, an edgeedge with one SSr3Ta2 square pyramid, and an edgeedge with one SSr3Ta trigonal pyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with three SSr3Ta trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share corners with two SSr3Ta tetrahedra, a cornercorner with one SSr4Ta trigonal bipyramid, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, a cornercorner with one SSr3Ta trigonal pyramid, an edgeedge with one SSr3Ta trigonal pyramid, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventeenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with three SSr3Ta2 square pyramids, a cornercorner with one SSr4Ta trigonal bipyramid, and corners with three SSr3Ta trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, edges with two SSr3Ta trigonal pyramids, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and edges with two SSr3Ta

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa by Materials Project

SrCa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sr and six Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with twelve SrSr6Ca6 cuboctahedra, edges with twelve SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent SrSr6Ca6 cuboctahedra, and faces with twelve CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.08 Å. All Sr–Ca bond lengths are 4.08 Å. In the second Sr site, Sr is bonded to ten equivalent Sr and six Ca atoms to form SrSr10Ca6 cuboctahedra that share corners with ten CaSr6Ca6 cuboctahedra, corners with twelve SrSr6Ca6 cuboctahedra, edges with eight CaSr6Ca6 cuboctahedra, edges with sixteen SrSr6Ca6 cuboctahedra, faces with sixteen equivalent SrSr10Ca6 cuboctahedra, and faces with eighteen CaSr6Ca6 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.08–8.17 Å. All Sr–Ca bond lengths are 4.08 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with twelve CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å. In the second Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Sr bond lengths are 4.08 Å. All Ca–Ca bond lengths are 4.08 Å. In the third Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La13Cu17O35F16 by Materials Project

Sr4La13Cu17O35F16 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.79 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded to ten O and two equivalent F atoms to form SrO10F2 cuboctahedra that share corners with eight SrO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. Both Sr–F bond lengths are 2.71 Å. In the third Sr site, Sr is bonded to eight O and four F atoms to form distorted SrO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, corners with eight SrO8F4 cuboctahedra, a faceface with one LaO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. There are two shorter (2.62 Å) and two longer (3.02 Å) Sr–F bond lengths. In the fourth Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.83 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Sr–F bond lengths. There are thirteen inequivalent La sites. In the first La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, corners with eight LaO8F4 cuboctahedra, a faceface with one SrO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.00 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) La–F bond lengths. In the second La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.84 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) La–F bond lengths. In the third La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.90 Å. There are two shorter (2.65 Å) and two longer (2.88 Å) La–F bond lengths. In the fourth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the fifth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.81 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) La–F bond lengths. In the sixth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the seventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the eighth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) La–F bond lengths. In the ninth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the tenth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.88 Å. There are two shorter (2.67 Å) and two longer (2.86 Å) La–F bond lengths. In the eleventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.83 Å. There are two shorter (2.73 Å) and two longer (2.82 Å) La–F bond lengths. In the twelfth La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with eight LaO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.98 Å. There are two shorter (2.58 Å) and two longer (2.94 Å) La–F bond lengths. In the thirteenth La site, La is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of La–O bond distances ranging from 2.47–3.16 Å. Both La–F bond lengths are 3.12 Å. There are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO10F2 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. Both Cu–F bond lengths are 1.97 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.96 Å. In the fifth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. Both Cu–F bond lengths are 1.98 Å. In the seventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the ninth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the tenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fifteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the sixteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the seventeenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCoCu3O10 by Materials Project

Ba3SrCoCu3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.47 Å. There are a spread of Ba–O bond distances ranging from 2.26–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.42 Å. The Ba–Cu bond length is 2.50 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.27–2.76 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.36–3.21 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.54 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.46 Å. There are a spread of Ba–O bond distances ranging from 2.35–3.06 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.33–3.14 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.06 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.12 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.43 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.04 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.14 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.12 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.21 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.59 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.26–3.23 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.16 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.25 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.40 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.34–3.22 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.12 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.34 Å) and one longer (2.66 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.64 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.19–2.72 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.62 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.18–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and six O2- atoms. There are one shorter (2.40 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.12–2.98 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Cu+2.67+ and five O2- atoms. The Sr–Cu bond length is 2.59 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.63 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.30 Å. In the second Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.24 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–2.69 Å. In the fourth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the fifth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.36 Å. In the sixth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.53 Å. In the seventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.66 Å. In the eighth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.24 Å. There are twenty-four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.55 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.20 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.26 Å. In the tenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.34 Å. In the eleventh Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. In the twelfth Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.28 Å. In the thirteenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr3Np2 by Materials Project

Ba3Sr3Np2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.96 Å. All Ba–Np bond lengths are 3.96 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to six Ba and two equivalent Sr atoms. Both Sr–Sr bond lengths are 3.96 Å. In the second Sr site, Sr is bonded to four equivalent Sr and four equivalent Np atoms to form distorted edge-sharing SrSr4Np4 tetrahedra. All Sr–Np bond lengths are 3.96 Å. Np is bonded in a body-centered cubic geometry to six Ba and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe2CoNiO12 by Materials Project

Sr4Fe2CoNiO12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one NiO6 octahedra, faces with three equivalent CoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 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, a faceface with one CoO6 octahedra, a faceface with one NiO6 octahedra, and faces with six FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.77 Å) Sr–O bond lengths. In the third 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, faces with two FeO6 octahedra, faces with three equivalent CoO6 octahedra, and faces with three equivalent NiO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.77 Å) Sr–O bond lengths. In the fourth 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, a faceface with one CoO6 octahedra, faces with three equivalent NiO6 octahedra, and faces with four FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.79 Å) Sr–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.87 Å) and three longer (1.93 Å) Co–O bond length. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ni–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4FeNi octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr, one Fe, and one Ni atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeNi octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to four Sr, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four Sr, one Co, and one Ni atom to form distorted OSr4CoNi octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4FeNi octahedra, and faces with eight OSr4FeNi octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGa by Materials Project

SrGa crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.28–3.68 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.31–3.58 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.38 Å) and three longer (3.42 Å) Sr–Ga bond lengths. In the fourth Sr site, Sr is bonded in a 1-coordinate geometry to seven Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.09–3.51 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three Ga atoms. There are two shorter (2.72 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to seven Sr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Al6(SiO5)6 by Materials Project

SrCa2Al6(SiO5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.59 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. There is one shorter (1.97 Å) and one longer (1.98 Å) O–Al bond length. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. Both O–Al bond lengths are 2.00 Å. The O–Si bond length is 1.66 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. The O–Si bond length is 1.65 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.88 Å. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.87 Å. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the twenty-ninth O site, O is bonded in a water-like geometry to two Al atoms. In the thirtieth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-first O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-second O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.89 Å. In the thirty-third O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.90 Å. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-second O site, O is bonded in a single-bond geometry to one Sr atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.86 Å. The O–Si bond length is 1.63 Å. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the forty-ninth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fiftieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.87 Å. In the fifty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Ge6 by Materials Project

Sr7Ge6 is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.20–3.34 Å. In the second 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 3.34–3.77 Å. In the third 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 3.24–3.62 Å. In the fourth Sr site, Sr is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.12–3.67 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Sr and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two Ge atoms. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Al7 by Materials Project

Sr8Al7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.47 Å) and three longer (3.48 Å) Sr–Al bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.48 Å) and three longer (3.55 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Sr–Al bond distances ranging from 3.34–3.62 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Sr–Al bond distances ranging from 3.34–3.63 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. Both Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GeN)2 by Materials Project

Sr3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.39 Å) and one longer (3.69 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.64 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Sr–Ge bond length is 3.56 Å. There are a spread of Sr–N bond distances ranging from 2.56–2.79 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.36 Å) and one longer (3.67 Å) Sr–Ge bond lengths. There are one shorter (2.52 Å) and two longer (2.66 Å) Sr–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a distorted water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 46–55°. In the second N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 46–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ga7 by Materials Project

Ga7Sr8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.40 Å) and three longer (3.47 Å) Sr–Ga bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.38 Å) and three longer (3.40 Å) Sr–Ga bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.28–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.27–3.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.76 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Mg38 by Materials Project

Mg38Sr9 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.65–3.91 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.59–3.80 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form MgSr4Mg8 cuboctahedra that share corners with four equivalent MgSr4Mg8 cuboctahedra, edges with two equivalent MgMg7 hexagonal pyramids, and faces with eight MgSr4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.32 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three Sr and seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.25 Å. In the third Mg site, Mg is bonded to four Sr and eight Mg atoms to form MgSr4Mg8 cuboctahedra that share corners with four MgSr4Mg8 cuboctahedra, edges with two equivalent MgMg7 hexagonal pyramids, and faces with seven MgSr4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.24 Å. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to two equivalent Sr and ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.25 Å. In the sixth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. All Mg–Mg bond lengths are 3.23 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to three Sr and seven Mg atoms. There are one shorter (3.11 Å) and one longer (3.36 Å) Mg–Mg bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Mg atoms. The Mg–Mg bond length is 3.21 Å. In the ninth Mg site, Mg is bonded to seven Mg atoms to form distorted edge-sharing MgMg7 hexagonal pyramids. In the tenth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms.

36 MATERIALS SCIENCE↗