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DOE OSTI2020

Materials Data on BaSr3Co2(CuO6)2 by Materials Project

BaSr3Co2(CuO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is five shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBa2Sr2CoCu octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the tenth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twenty OBaSr3Cu2 octahedra, edges with four equivalent OBa2Sr2CoCu octahedra, and faces with four equivalent OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg8 by Materials Project

SrHg8 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.67–3.88 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.99 Å. There are sixteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.36 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.31 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.27 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the fifth Hg site, Hg is bonded in a 5-coordinate geometry to seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.37 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.28 Å. In the seventh Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.00 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to six Hg atoms. There are two shorter (3.31 Å) and two longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the eleventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. The Hg–Hg bond length is 3.33 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.00 Å. In the fourteenth Hg site, Hg is bonded in a 2-coordinate geometry to nine Hg atoms. In the fifteenth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. In the sixteenth Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4GaSi3 by Materials Project

Sr4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Ga and six Si atoms. The Sr–Ga bond length is 3.49 Å. There are four shorter (3.29 Å) and two longer (3.30 Å) Sr–Si bond lengths. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Ga and five Si atoms. Both Sr–Ga bond lengths are 3.37 Å. There are four shorter (3.29 Å) and one longer (3.42 Å) Sr–Si bond lengths. In the third Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three Si atoms. All Sr–Ga bond lengths are 3.30 Å. There are two shorter (3.39 Å) and one longer (3.44 Å) Sr–Si bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.29–3.42 Å. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.89–4.22 Å. Both Sr–Mg bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr8Mg4 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.22 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 3.95 Å. In the third Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with ten equivalent SrSr8Mg4 cuboctahedra, edges with fourteen SrSr10Mg2 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.22 Å. There are two shorter (3.97 Å) and two longer (4.04 Å) Sr–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to ten Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3TiSi4O15 by Materials Project

Sr3TiSi4O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the second Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.44–2.74 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Ti, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sr atoms. In the fifth O site, O is bonded in an L-shaped geometry to two Sr atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and five Mg atoms. There are one shorter (3.93 Å) and two longer (4.10 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.55–3.67 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to seven Sr and six Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.91–4.08 Å. There are a spread of Sr–Mg bond distances ranging from 3.69–4.04 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Sr and six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.64–3.74 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to six Sr and three Mg atoms. There are one shorter (3.13 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Sr and three Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to five Sr and four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti7MnO20 by Materials Project

Ba3Sr5Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are twenty inequivalent Sr2+ sites. In the first 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 2.48–2.95 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 2.42–3.19 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 2.48–3.07 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 2.46–3.05 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 2.59–3.09 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 2.42–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 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 2.60–3.06 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 2.58–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.20 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 2.49–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the fourteenth 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 2.59–3.07 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the sixteenth 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 2.65–3.17 Å. In the seventeenth 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 2.45–3.12 Å. In the eighteenth 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 2.61–3.16 Å. In the nineteenth 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 2.59–3.02 Å. In the twentieth 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 2.63–3.10 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.23 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.61 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 trigonal pyramid, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.27 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.46 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.18 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.33 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ti–O bond distances ranging from 1.83–1.89 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.85–1.97 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.94 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the twenty-fifth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2026

A dendritic strontium river isoscape for fisheries applications in the Sacramento River basin, California, USA

Objective Understanding the origins and movements of fish is fundamental to effective conservation and fisheries management. Strontium isotope ratios ( 87 Sr/ 86 Sr) in otoliths provide a powerful tracer of natal origin and migratory pathways. However, existing 87 Sr/ 86 Sr isoscapes for the Sacramento River basin, an ecosystem that supports ecologically and economically important salmon populations, rely on discrete classification approaches that overlook unsampled habitats and do not incorporate spatial uncertainty. Our objective was to develop a continuous, network-explicit 87 Sr/ 86 Sr isoscape with quantified uncertainty to fill in data gaps and enable probabilistic assignments of fish origin and movement. Methods We used river water 87 Sr/ 86 Sr data from 106 sites (1997–2021) to develop spatial stream network models that use dendritic connectivity and watershed characteristics (lithology, bedrock age, and land cover) to predict river water 87 Sr/ 86 Sr throughout the basin. Models were fitted using maximum and restricted likelihood and were evaluated via Akaike’s information criterion and leave-one-out cross validation. We produced both historical (pre-dam) and present-day (below-dam) isoscapes, delineated uncertainty-informed isotopic ranges using k -means clustering, and applied a proof-of-concept Bayesian assignment to estimate natal origins and early rearing habitats for two endangered winter-run Chinook Salmon Oncorhynchus tshawytscha. Results Cross validation indicated strong performance of the 87 Sr/ 86 Sr model (leave-one-out cross validation: R 2 = 0.91; root mean square error = 0.0005). Uncertainty-informed clustering identified 19 isotopic “suites” (reaches with indistinguishable 87 Sr/ 86 Sr values) in present-day anadromous habitats and 25 suites in the historical network. Example natal and early rearing assignments included predictions that challenged expectations for juvenile salmon migration based on predicted river 87 Sr/ 86 Sr compositions. Conclusions This study developed a continuous, network-explicit 87 Sr/ 86 Sr isoscape that integrates existing river data to predict 87 Sr/ 86 Sr in unsampled reaches and the likely achievable range and resolution of otolith-based origin and life history inference. The resulting river isoscape provides a valuable tool to predict salmon movements and identify habitats supporting their survival and growth that otherwise might remain undetected. Coupling these predictions with complementary approaches that ground-truth juvenile presence (e.g., targeted fish surveys) represents an important step toward science-informed restoration and management of critical habitats throughout the Sacramento River basin.

Environmental sciences↗
DOE OSTI2020

Materials Data on Sr4(PPd)5 by Materials Project

Sr4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing SrP7Pd5 cuboctahedra. There are a spread of Sr–Pd bond distances ranging from 3.19–3.26 Å. There are a spread of Sr–P bond distances ranging from 3.23–3.27 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are a spread of Sr–P bond distances ranging from 3.24–3.28 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sr and three P atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sr, two equivalent Pd, and one P atom. The P–P bond length is 2.27 Å. In the second P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. The P–P bond length is 2.70 Å. In the third P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. In the fourth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnBi2 by Materials Project

SrMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. All Bi–Sr bond lengths are 3.52 Å. All Bi–Mn bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSnAu by Materials Project

SrAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.53 Å. There are a spread of Sr–Sn bond distances ranging from 3.39–3.57 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.49–3.62 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.46 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.60 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Sr and three equivalent Sn atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.83–3.16 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Sr and four Au atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three Au, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three equivalent Au, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14MnBi11 by Materials Project

Sr14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Sr–Mn bond length is 3.78 Å. There are a spread of Sr–Bi bond distances ranging from 3.39–4.02 Å. In the second Sr site, Sr is bonded to six Bi atoms to form SrBi6 octahedra that share corners with eight SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, and faces with two equivalent SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Bi bond distances ranging from 3.39–3.63 Å. In the third Sr site, Sr is bonded to six Bi atoms to form distorted SrBi6 octahedra that share corners with four SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, edges with two equivalent SrBi6 octahedra, and faces with two SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.41–4.04 Å. Mn is bonded to four equivalent Sr and four equivalent Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with twelve SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. All Mn–Bi bond lengths are 2.87 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Sr and one Mn atom. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi by Materials Project

SrSi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.25–3.33 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.23 Å) and four longer (3.37 Å) Sr–Si bond lengths. In the third Sr site, Sr is bonded to twelve Si atoms to form distorted SrSi12 cuboctahedra that share corners with four equivalent SrSi5 square pyramids and faces with two equivalent SrSi12 cuboctahedra. There are eight shorter (3.37 Å) and four longer (3.53 Å) Sr–Si bond lengths. In the fourth Sr site, Sr is bonded to five Si atoms to form distorted SrSi5 square pyramids that share corners with two equivalent SrSi12 cuboctahedra and edges with two equivalent SrSi5 square pyramids. There are one shorter (3.41 Å) and four longer (3.43 Å) Sr–Si bond lengths. In the fifth Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.40 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg2V3O14 by Materials Project

Sr2Mg2V3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.30 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.73–2.29 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr and two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one V atom. In the fifth O site, O is bonded in a T-shaped geometry to one Mg and two V atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and two V atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one V atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, two Mg, and one V atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sb2As by Materials Project

Sr5Sb2As crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As square pyramids. There are two shorter (3.42 Å) and two longer (3.45 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.33 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to four equivalent Sb and one As atom. There are two shorter (3.52 Å) and two longer (3.56 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.11 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to three equivalent Sb and two equivalent As atoms. There are a spread of Sr–Sb bond distances ranging from 3.54–3.93 Å. There are one shorter (3.12 Å) and one longer (3.32 Å) Sr–As bond lengths. In the fourth Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As trigonal bipyramids. There are two shorter (3.46 Å) and two longer (3.53 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.15 Å. Sb is bonded in a 9-coordinate geometry to nine Sr atoms. As is bonded to seven Sr atoms to form distorted edge-sharing AsSr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.02 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. 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 a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixth 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 a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.32 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the sixteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GaP2(O4F)2 by Materials Project

Sr2GaP2(O4F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to seven O and two F atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. There are one shorter (2.49 Å) and one longer (2.58 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.91 Å. Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Sr, one Ga, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr, one Ga, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Sr and one Ga atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2In4Au3 by Materials Project

Sr2Au3In4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are one shorter (3.18 Å) and four longer (3.33 Å) Sr–Au bond lengths. There are four shorter (3.50 Å) and four longer (3.52 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.47 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Au and ten In atoms. There are two shorter (3.38 Å) and four longer (3.59 Å) Sr–Au bond lengths. There are a spread of Sr–In bond distances ranging from 3.61–3.91 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three Sr and six In atoms. There are two shorter (2.78 Å) and four longer (3.02 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.00 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.73–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to three Sr and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Sr and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to three Sr and four Au atoms. In the fourth In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Au atoms.

36 MATERIALS SCIENCE↗