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DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the fifth 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 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–1.92 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd4O9 by Materials Project

Sr3Nd4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent NdO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.12 Å. In the sixth 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 2.51–2.99 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.34–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.84 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.90 Å. In the fourth Nd3+ site, Nd3+ is bonded to five O2- atoms to form NdO5 trigonal bipyramids that share corners with two equivalent SrO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.54 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.81 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one NdO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.46 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form distorted OSrNd3 trigonal pyramids that share a cornercorner with one OSr3Nd2 square pyramid and a faceface with one OSr2Nd3 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids, corners with three OSrNd3 trigonal pyramids, and an edgeedge with one OSr2Nd3 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three Nd3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form corner-sharing OSrNd3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Nd3+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids and an edgeedge with one OSr2Nd3 square pyramid. In the sixteenth O2- site, O2- is bonded to two Sr2+ and three Nd3+ atoms to form distorted OSr2Nd3 square pyramids that share edges with two OSr3Nd2 square pyramids and a faceface with one OSrNd3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Ru10O33 by Materials Project

Sr11Ru10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ru+4.40+ sites. In the first Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. In the second Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.89–2.07 Å. In the third Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the fourth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ru–O bond distances ranging from 1.88–2.03 Å. In the fifth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, an edgeedge with one OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and a faceface with one OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.40+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with three OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and edges with four OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with two OSr4Ru2 octahedra, corners with two equivalent OSr4Ru square pyramids, an edgeedge with one OSr4Ru2 octahedra, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 60–62°. In the ninth O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with three OSr4Ru2 octahedra, corners with three OSr4Ru square pyramids, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with four OSr4Ru2 octahedra, corners with four equivalent OSr4Ru square pyramids, edges with two equivalent OSr4Ru square pyramids, and faces with two equivalent OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ru7O24 by Materials Project

Sr8Ru7O24 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. There are twelve inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.82–2.07 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.84–2.04 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.95–2.04 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. In the fifth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the sixth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.84–2.11 Å. In the seventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ru–O bond lengths. In the eighth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the ninth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the tenth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the eleventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the twelfth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (2.01 Å) Ru–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.57+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Ru+4.57+ atoms. In the eighteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ru+4.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pr4O9 by Materials Project

Sr3Pr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one SrO6 pentagonal pyramid, edges with two PrO6 pentagonal pyramids, and a faceface with one PrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.21 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.17 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one PrO6 pentagonal pyramid, corners with two equivalent PrO4 tetrahedra, an edgeedge with one SrO6 pentagonal pyramid, and edges with two PrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.75 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four O2- atoms to form PrO4 tetrahedra that share corners with two equivalent SrO6 pentagonal pyramids and corners with three PrO6 pentagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.31 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one PrO6 pentagonal pyramid, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Pr–O bond distances ranging from 2.34–2.60 Å. In the third Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share corners with two equivalent PrO6 pentagonal pyramids, corners with two equivalent PrO4 tetrahedra, and edges with two SrO6 pentagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.33–2.61 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.91 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.96 Å. In the sixth Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share corners with two equivalent PrO6 pentagonal pyramids, a cornercorner with one PrO4 tetrahedra, an edgeedge with one PrO6 pentagonal pyramid, and edges with two SrO6 pentagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.24–2.62 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.22–2.89 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form distorted corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Pr3+ atoms to form OSrPr3 tetrahedra that share corners with two OPr4 tetrahedra, corners with two OSr3Pr trigonal pyramids, and an edgeedge with one OSrPr3 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Pr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pr3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+ and one Pr3+ atom to form distorted OSr3Pr trigonal pyramids that share corners with two OSrPr3 tetrahedra, a cornercorner with one OSrPr3 trigonal pyramid, an edgeedge with one OSr2Pr2 tetrahedra, and an edgeedge with one OSr3Pr trigonal pyramid. In the seventh O2- site, O2- is bonded to one Sr2+ and three Pr3+ atoms to form distorted OSrPr3 trigonal pyramids that share corners with two OPr4 tetrahedra, corners with two OSr3Pr trigonal pyramids, and an edgeedge with one OSrPr3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Pr3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Pr3+ atoms. In the eleventh O2- site, O2- is bonded to two Sr2+ and two Pr3+ atoms to form distorted OSr2Pr2 tetrahedra that share corners with two OPr4 tetrahedra, corners with three OSr3Pr trigonal pyramids, and an edgeedge with one OSr3Pr trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+ and four Pr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Pr3+ atom. In the fifteenth O2- site, O2- is bonded to one Sr2+ and three Pr3+ atoms to form OSrPr3 tetrahedra that share a cornercorner with one OPr4 tetrahedra and a cornercorner with one OSr3Pr trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Pr3+ atom to form distorted OSr3Pr trigonal pyramids that share corners with three OSrPr3 tetrahedra, a cornercorner with one OSrPr3 trigonal pyramid, and an edgeedge with one OSr3Pr trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Co4Bi2O15 by Materials Project

Sr6Co4Bi2O15 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are six 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 2.60–2.99 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 2.57–2.96 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 2.59–3.00 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 2.61–2.98 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 2.58–2.90 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 2.62–2.81 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.87–1.99 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.92–2.53 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.79–2.08 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.93–2.54 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a square co-planar geometry to four Sr2+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. 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 in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three equivalent Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La4O9 by Materials Project

La4Sr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO5 square pyramid and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO5 square pyramid, corners with two LaO5 trigonal bipyramids, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.81 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one LaO5 square pyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.34–2.52 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.88 Å. In the third La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.20–2.64 Å. In the fourth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one LaO5 square pyramid, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.24–2.45 Å. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.21–3.05 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the seventh La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 square pyramids that share a cornercorner with one LaO5 trigonal bipyramid, corners with two SrO5 trigonal bipyramids, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.26–2.65 Å. In the eighth La3+ site, La3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one La3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two La3+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La2 tetrahedra, and an edgeedge with one OSrLa3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 trigonal pyramids that share corners with three OSr2La2 tetrahedra, edges with two OSr2La2 tetrahedra, and an edgeedge with one OSr2La3 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two La3+ atoms. In the seventh O2- site, O2- is bonded to three Sr2+ and two La3+ atoms to form distorted OSr3La2 trigonal bipyramids that share corners with three OSrLa3 tetrahedra, an edgeedge with one OSr2La2 tetrahedra, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two La3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four La3+ atoms. In the tenth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share a cornercorner with one OSr2La2 tetrahedra, corners with two OSr3La2 trigonal bipyramids, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La2 tetrahedra, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSrLa3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ atoms. In the twelfth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSr2La2 tetrahedra and edges with two OSr3La2 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSr3La2 trigonal bipyramid, a cornercorner with one OSrLa3 trigonal pyramid, and edges with three OSr2La2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share corners with two equivalent OSr2La2 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with three OSrLa3 trigonal pyramids, and edges with two OSr2La2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSr2La2 tetrahedra, corners with two OSr3La2 trigonal bipyramids, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La2 tetrahedra, and an edgeedge with one OSr3La2 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with three OSrLa3 tetrahedra, an edgeedge with one OSrLa3 tetrahedra, an edgeedge with one OSr3La2 trigonal bipyramid, and edges with two OSrLa3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.87 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.79–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form SrN2O10 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.88 Å. There are a spread of Sr–O bond distances ranging from 2.77–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.83–2.92 Å. There are a spread of Sr–O bond distances ranging from 2.80–3.05 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There is one shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. In the third Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form TaN3O3 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–N bond distances ranging from 1.95–2.11 Å. There are two shorter (2.02 Å) and one longer (2.18 Å) Ta–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sb2O by Materials Project

Sr4Sb2O is (La,Ba)CuO4 structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing SrSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.60 Å. The Sr–O bond length is 2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a linear geometry to four Sb3- and two equivalent O2- atoms. There are three shorter (3.47 Å) and one longer (3.48 Å) Sr–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.51 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing SrSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.60 Å. The Sr–O bond length is 2.94 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Mn6O23 by Materials Project

Sr12Mn6O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.51–2.86 Å. In the second 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 2.48–2.71 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 2.55–2.90 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 2.55–2.87 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 2.52–2.89 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 2.46–2.71 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There is four shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with seven OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with five OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr5Mn octahedra, edges with six OSr5Mn octahedra, and faces with three OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with five OSr5Mn octahedra, and faces with three OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with eight OSr5Mn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr5Mn octahedra, edges with five OSr5Mn octahedra, and faces with two equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr5Mn octahedra, edges with four OSr5Mn octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3GeO5 by Materials Project

Sr3GeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.01 Å. In the third 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 2.45–2.88 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 2.45–2.87 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 2.44–2.89 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 2.46–2.89 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.77 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second O2- site, O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaCl9 by Materials Project

Sr3LaCl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids, corners with two equivalent LaCl7 pentagonal bipyramids, and edges with three SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.92–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.17 Å. In the third Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids, corners with two equivalent LaCl7 pentagonal bipyramids, an edgeedge with one SrCl7 pentagonal bipyramid, and edges with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.91–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.31 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with four SrCl7 pentagonal bipyramids, an edgeedge with one LaCl7 pentagonal bipyramid, and edges with two equivalent SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.89–3.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.05 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with four SrCl7 pentagonal bipyramids and edges with three SrCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.84–3.01 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3YI9 by Materials Project

Sr3YI9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with two equivalent YI7 pentagonal bipyramids and an edgeedge with one SrI7 pentagonal bipyramid. There are a spread of Sr–I bond distances ranging from 3.31–3.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.27–3.70 Å. In the third Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with two equivalent YI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with two equivalent YI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.31–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.26–3.69 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.28–3.73 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.05–3.46 Å. In the second Y3+ site, Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share corners with four SrI7 pentagonal bipyramids and edges with two equivalent SrI7 pentagonal bipyramids. There are a spread of Y–I bond distances ranging from 3.10–3.44 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ISr3Y tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ISr3Y tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ISr3Y tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ISr3Y tetrahedra. In the eleventh I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ISr3Y tetrahedra. In the twelfth I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ISr3Y tetrahedra. In the thirteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth I1- site, I1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to three Sr2+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Y3+ atom. In the eighteenth I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaBr9 by Materials Project

Sr3LaBr9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share corners with two equivalent SrBr7 pentagonal bipyramids, corners with two equivalent LaBr7 pentagonal bipyramids, and edges with three SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.09–3.30 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.05–3.37 Å. In the third Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share corners with two equivalent SrBr7 pentagonal bipyramids, corners with two equivalent LaBr7 pentagonal bipyramids, an edgeedge with one SrBr7 pentagonal bipyramid, and edges with two equivalent LaBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.08–3.29 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.08–3.52 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.06–3.39 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share corners with four SrBr7 pentagonal bipyramids, an edgeedge with one LaBr7 pentagonal bipyramid, and edges with two equivalent SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.06–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.96–3.24 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share corners with four SrBr7 pentagonal bipyramids and edges with three SrBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.00–3.18 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the second Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the third Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the eleventh Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the twelfth Br1- site, Br1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing BrSr3La tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sr2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaI9 by Materials Project

Sr3LaI9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with two equivalent SrI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, and edges with three SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.32–3.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.26–3.65 Å. In the third Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with two equivalent SrI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with two equivalent LaI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.32–3.55 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.27–3.66 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four SrI7 pentagonal bipyramids, an edgeedge with one LaI7 pentagonal bipyramid, and edges with two equivalent SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.29–3.67 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.18–3.50 Å. In the second La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share corners with four SrI7 pentagonal bipyramids and edges with three SrI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.23–3.44 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the eleventh I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the twelfth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the thirteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth I1- site, I1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to three Sr2+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr11I34 by Materials Project

Ba6Sr11I34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–4.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. There are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sr–I bond distances ranging from 3.21–3.40 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Sr–I bond distances ranging from 3.21–3.38 Å. In the third Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 16–66°. There are a spread of Sr–I bond distances ranging from 3.20–3.36 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Sr–I bond distances ranging from 3.24–3.37 Å. In the fifth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Sr–I bond distances ranging from 3.15–3.36 Å. In the sixth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sr–I bond distances ranging from 3.24–3.35 Å. There are seventeen inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Sr2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the tenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the twelfth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Sr2+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sr2+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Sr2+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNiSn2 by Materials Project

SrNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Sr–Ni bond lengths are 3.54 Å. There are a spread of Sr–Sn bond distances ranging from 3.47–3.76 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Sr, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd2Sb5F by Materials Project

Sr5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted bent 120 degrees geometry to six Sb+2.60- and two equivalent F1- atoms. There are two shorter (3.60 Å) and four longer (3.65 Å) Sr–Sb bond lengths. Both Sr–F bond lengths are 2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.60- atoms. There are two shorter (3.43 Å) and four longer (3.48 Å) Sr–Sb bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five Sb+2.60- and one F1- atom. There are a spread of Sr–Sb bond distances ranging from 3.34–3.45 Å. The Sr–F bond length is 2.54 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.60- atoms to form SrSb6 octahedra that share edges with two equivalent SrSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are four shorter (3.33 Å) and two longer (3.36 Å) Sr–Sb bond lengths. Cd2+ is bonded to four Sb+2.60- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent SrSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.90–3.01 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Cd2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Sr2+, one Cd2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.86 Å. F1- is bonded to four Sr2+ atoms to form corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗