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DOE OSTI2020

Materials Data on Sr3Nb by Materials Project

Sr3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Nb atoms to form distorted SrSr4Nb4 cuboctahedra that share corners with eight equivalent NbSr12 cuboctahedra, corners with sixteen SrSr4Nb4 cuboctahedra, edges with four equivalent NbSr12 cuboctahedra, edges with sixteen SrSr4Nb4 cuboctahedra, and faces with six equivalent SrSr4Nb4 cuboctahedra. All Sr–Sr bond lengths are 3.80 Å. All Sr–Nb bond lengths are 3.80 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Nb atoms to form SrSr8Nb4 cuboctahedra that share corners with eight equivalent NbSr12 cuboctahedra, corners with twenty SrSr4Nb4 cuboctahedra, edges with sixteen SrSr4Nb4 cuboctahedra, faces with four equivalent SrSr8Nb4 cuboctahedra, and faces with six equivalent NbSr12 cuboctahedra. All Sr–Nb bond lengths are 3.92 Å. Nb is bonded to twelve Sr atoms to form NbSr12 cuboctahedra that share corners with four equivalent NbSr12 cuboctahedra, corners with twenty-four SrSr4Nb4 cuboctahedra, edges with eight equivalent SrSr4Nb4 cuboctahedra, edges with eight equivalent NbSr12 cuboctahedra, faces with four equivalent NbSr12 cuboctahedra, and faces with six equivalent SrSr8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CoO15 by Materials Project

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 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, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 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 three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Mn2CuO9 by Materials Project

Sr4Mn2CuO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 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 2.45–2.91 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 2.48–2.78 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 2.47–2.89 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 2.44–3.06 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 2.47–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. In the tenth 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 2.60–3.01 Å. In the eleventh 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 2.60–3.11 Å. In the twelfth 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 2.58–3.03 Å. There are six inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.84–2.07 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the sixth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Sr and four equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.85–4.22 Å. All Sr–Mg bond lengths are 3.85 Å. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of edge and face-sharing SrSr6Mg6 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Th by Materials Project

Sr3Th is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Th atoms. All Sr–Sr bond lengths are 3.88 Å. All Sr–Th bond lengths are 3.88 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Th atoms. All Sr–Th bond lengths are 4.48 Å. Th is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg3Al by Materials Project

Sr2Mg3Al 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 12-coordinate geometry to nine Mg and three equivalent Al atoms. There are six shorter (3.69 Å) and three longer (3.70 Å) Sr–Mg bond lengths. All Sr–Al bond lengths are 3.64 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to nine Mg and three equivalent Al atoms. There are three shorter (3.67 Å) and six longer (3.71 Å) Sr–Mg bond lengths. All Sr–Al bond lengths are 3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form distorted MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent AlSr6Mg6 cuboctahedra, corners with fourteen MgSr6Mg4Al2 cuboctahedra, edges with six MgSr6Mg4Al2 cuboctahedra, faces with six equivalent AlSr6Mg6 cuboctahedra, and faces with twelve MgSr6Mg4Al2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.06 Å. In the second Mg site, Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent AlSr6Mg6 cuboctahedra, corners with fourteen MgSr6Mg4Al2 cuboctahedra, edges with six MgSr6Mg4Al2 cuboctahedra, faces with six equivalent AlSr6Mg6 cuboctahedra, and faces with twelve MgSr6Mg4Al2 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. Both Mg–Al bond lengths are 3.27 Å. Al is bonded to six Sr and six Mg atoms to form AlSr6Mg6 cuboctahedra that share corners with three equivalent AlSr6Mg6 cuboctahedra, corners with twelve MgSr6Mg4Al2 cuboctahedra, edges with six equivalent AlSr6Mg6 cuboctahedra, a faceface with one AlSr6Mg6 cuboctahedra, and faces with eighteen MgSr6Mg4Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Yb4(CdSb2)5 by Materials Project

Sr6Yb4(CdSb2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.86 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.86 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with five YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.93 Å. In the eighth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three SrSb5 square pyramids, corners with four equivalent YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Sr–Sb bond distances ranging from 3.34–3.94 Å. In the ninth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, a cornercorner with one SrSb5 square pyramid, corners with six YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. In the twelfth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. There are eight inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.24 Å. In the third Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two SrSb5 square pyramids, edges with two equivalent YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.17–3.24 Å. In the fourth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.25 Å. In the fifth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the sixth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the seventh Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the eighth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and edges with two equivalent YbSb5 square pyramids. The corner-sharing octahedra til

36 MATERIALS SCIENCE↗
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Materials Data on Sr3Cr by Materials Project

Sr3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Cr atoms to form distorted SrSr8Cr4 cuboctahedra that share corners with twelve equivalent SrSr8Cr4 cuboctahedra, edges with eight equivalent CrSr12 cuboctahedra, edges with sixteen SrSr8Cr4 cuboctahedra, faces with four equivalent CrSr12 cuboctahedra, and faces with fourteen SrSr8Cr4 cuboctahedra. There are four shorter (3.90 Å) and four longer (3.93 Å) Sr–Sr bond lengths. All Sr–Cr bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Cr atoms to form distorted SrSr8Cr4 cuboctahedra that share corners with four equivalent SrSr8Cr4 cuboctahedra, corners with eight equivalent CrSr12 cuboctahedra, edges with twenty-four SrSr8Cr4 cuboctahedra, faces with six equivalent CrSr12 cuboctahedra, and faces with twelve SrSr8Cr4 cuboctahedra. All Sr–Cr bond lengths are 3.93 Å. Cr is bonded to twelve Sr atoms to form CrSr12 cuboctahedra that share corners with four equivalent CrSr12 cuboctahedra, corners with eight equivalent SrSr8Cr4 cuboctahedra, edges with eight equivalent CrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Cr4 cuboctahedra, faces with four equivalent CrSr12 cuboctahedra, and faces with fourteen SrSr8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Y4Fe8Co8O43 by Materials Project

Sr12Y4Fe8Co8O43 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.93 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 2.62–2.89 Å. In the fourth 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 2.57–3.05 Å. In the fifth 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 2.57–2.92 Å. In the sixth 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 2.56–2.95 Å. In the seventh 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 2.56–2.93 Å. In the eighth 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 2.57–2.92 Å. In the ninth 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 2.56–3.04 Å. In the tenth 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 2.61–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the twelfth 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 2.61–3.23 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.67 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the sixth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the seventh Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the eighth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Y3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Fe3+ atoms to form distorted OSr3YFe2 octahedra that share a cornercorner with one OY2Co2 tetrahedra and an edgeedge with one OSr4Co2 octahedra. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one

36 MATERIALS SCIENCE↗
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Materials Data on Sr3Pa by Materials Project

Sr3Pa is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Pa atoms to form a mixture of distorted edge, face, and corner-sharing SrSr4Pa4 tetrahedra. All Sr–Sr bond lengths are 3.88 Å. All Sr–Pa bond lengths are 3.88 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Pa atoms. All Sr–Pa bond lengths are 4.48 Å. Pa is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3Sc by Materials Project

Sr3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with twelve equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra. There are four shorter (3.93 Å) and four longer (4.01 Å) Sr–Sr bond lengths. All Sr–Sc bond lengths are 4.01 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with four equivalent SrSr8Sc4 cuboctahedra, corners with eight equivalent ScSr12 cuboctahedra, edges with twenty-four SrSr8Sc4 cuboctahedra, faces with six equivalent ScSr12 cuboctahedra, and faces with twelve SrSr8Sc4 cuboctahedra. All Sr–Sc bond lengths are 3.93 Å. Sc is bonded to twelve Sr atoms to form ScSr12 cuboctahedra that share corners with four equivalent ScSr12 cuboctahedra, corners with eight equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen equivalent SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.90–4.01 Å. There are two shorter (3.90 Å) and two longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form SrSr6Mg6 cuboctahedra that share corners with six equivalent SrSr6Mg6 cuboctahedra, edges with eighteen SrSr8Mg4 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mo by Materials Project

Sr3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Mo atoms to form a mixture of distorted face, edge, and corner-sharing SrSr4Mo4 tetrahedra. All Sr–Sr bond lengths are 3.67 Å. All Sr–Mo bond lengths are 3.67 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Sr and six equivalent Mo atoms. All Sr–Mo bond lengths are 4.24 Å. Mo is bonded in a body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ta by Materials Project

Sr3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with twelve equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra. There are four shorter (3.79 Å) and four longer (3.82 Å) Sr–Sr bond lengths. All Sr–Ta bond lengths are 3.79 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with four equivalent SrSr8Ta4 cuboctahedra, corners with eight equivalent TaSr12 cuboctahedra, edges with twenty-four SrSr8Ta4 cuboctahedra, faces with six equivalent TaSr12 cuboctahedra, and faces with twelve SrSr8Ta4 cuboctahedra. All Sr–Ta bond lengths are 3.82 Å. Ta is bonded to twelve Sr atoms to form TaSr12 cuboctahedra that share corners with four equivalent TaSr12 cuboctahedra, corners with eight equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ti by Materials Project

Sr3Ti is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with twelve equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra. There are four shorter (3.89 Å) and four longer (3.90 Å) Sr–Sr bond lengths. All Sr–Ti bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with four equivalent SrSr8Ti4 cuboctahedra, corners with eight equivalent TiSr12 cuboctahedra, edges with twenty-four SrSr8Ti4 cuboctahedra, faces with six equivalent TiSr12 cuboctahedra, and faces with twelve SrSr8Ti4 cuboctahedra. All Sr–Ti bond lengths are 3.89 Å. Ti is bonded to twelve Sr atoms to form TiSr12 cuboctahedra that share corners with four equivalent TiSr12 cuboctahedra, corners with eight equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CuIr2O9 by Materials Project

Sr4CuIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 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 2.47–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.17 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 2.45–2.89 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 2.46–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. In the seventh 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 2.54–3.18 Å. In the eighth 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 2.52–3.19 Å. In the ninth 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 2.51–3.12 Å. In the tenth 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 2.44–2.90 Å. In the eleventh 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 2.50–2.84 Å. In the twelfth 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 2.47–2.79 Å. There are six inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.14 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.15 Å. In the third Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.09 Å. In the fourth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.10 Å. In the fifth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.12 Å. In the sixth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.81 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with three OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 45–65°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with five OSr4Ir2 octahedra, an edgeedge with one OSr4CuIr octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with two OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–49°. In the twenty-first O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4Ir2 octahedra and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-second O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 5–48°. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the twenty-sixth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr12Ni7O23 by Materials Project

NaSr12Ni7O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. There are twelve inequivalent Sr2+ sites. In the first 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 2.36–2.83 Å. In the second 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 2.36–2.75 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.87 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 2.49–2.80 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 2.48–3.03 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 2.45–2.80 Å. In the seventh 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 2.36–2.82 Å. In the eighth 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 2.37–2.72 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.66 Å. In the tenth 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 2.56–2.78 Å. In the eleventh 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 2.52–2.84 Å. In the twelfth 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 2.57–2.83 Å. There are seven inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–1.98 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the third Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share an edgeedge with one NiO5 trigonal bipyramid and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.04 Å. In the fourth Ni3+ site, Ni3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ni–O bond lengths are 1.85 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–1.97 Å. In the sixth Ni3+ site, Ni3+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.61 Å. In the seventh Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share an edgeedge with one NiO5 trigonal bipyramid and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the eighth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with three OSr4Ni2 octahedra, a cornercorner with one OSr4Ni square pyramid, an edgeedge with one ONaSr4Ni octahedra, and faces with two OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the tenth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with two OSr4Ni2 octahedra, an edgeedge with one OSr4Ni square pyramid, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the twelfth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with two OSr4Ni2 octahedra, a cornercorner with one OSr4Ni square pyramid, an edgeedge with one ONaSr4Ni octahedra, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted OSr4Ni2 octahedra that share a cornercorner with one ONaSr4Ni octahedra and faces with four OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted face-sharing OSr4Ni2 octahedra. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted OSr4Ni2 octahedra that share corners with two ONaSr4Ni octahedra, corners with two equivalent OSr4Ni square pyramids, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the eighteenth O2- site, O2- is bonded to four Sr2+ and one Ni3+ atom to form distorted OSr4Ni square pyramids that share corners with four OSr4Ni2 octahedra and an edgeedge with one ONaSr4Ni octahedra. The corner-sharing octahedra tilt angles range from 24–54°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ni3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prediction of annual soil respiration from its flux at mean annual temperature

Accurately scaling soil respiration (SR, the soil-to-atmosphere flow of CO2) across time and space is important to constrain and understand ecosystem to global scale SR, a major terrestrial carbon flux to the atmosphere. Year-round SR measurements are however expensive and sometimes impossible to perform. Bahn et al. (2010) developed an approach to estimate annual SR (SRannual) from the flux measured at mean soil temperature (SRMAST), but the robustness of this approach needs to be evaluated in diverse ecosystem types and climatic conditions globally. We used a global soil respiration database (SRDB-V4, with 823 SR observations worldwide) to test the capability of SRMAST to predict SRannual. SRMAST estimated using a variety of methods all showed clear relationships with annual SRannual. Two single-rate methods (i.e., using the single SR rate most close to mean annual soil temperature, or the single SR rate most close to mean annual air temperature) showed the most pronounced divergence from the true SRannual, but errors significantly decreased when using multiple SR rates within 1 ? of the mean annual soil temperature to estimate SRMAST. SRannual was most closely correlated with SRMAST estimated via a Q10 relationship, but this method has a potential autocorrelation issue that we explore and discuss. Air temperature data are much more widely available than is soil temperature, and we found that SR at mean annual air temperature (SRMAAT) can be used to predict SRannual as well. This study builds on Bahn et al. (2010) to demonstrate that SR measured at both annual mean soil and air temperature can be used to predict annual SR, with well-quantified errors. This capability could be used to reduce SR measurement frequency required for estimating SRannual and greatly decrease cost, factors that are generally important but especially in lower-income countries and cold, inaccessible regions.

Soil respiration, temperature, modeling↗