Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg 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 in a body-centered cubic geometry to eight equivalent Sr atoms. All Sr–Sr bond lengths are 3.85 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Mg atoms. All Sr–Mg bond lengths are 3.85 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU2(AsO10)2 by Materials Project

(SrU2As2O17)2(O2)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two trioxidane molecules and one SrU2As2O17 framework. In the SrU2As2O17 framework, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Sr atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Sr and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GaSi by Materials Project

Sr2GaSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 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 three equivalent Ga and four equivalent Si atoms. There are two shorter (3.35 Å) and one longer (3.53 Å) Sr–Ga bond lengths. All Sr–Si bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Sr–Ga bond lengths are 3.31 Å. There are two shorter (3.38 Å) and one longer (3.49 Å) Sr–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Ga–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4TlFe2O9 by Materials Project

TlSr4Fe2O9 crystallizes in the orthorhombic Fmm2 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 nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the second 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 2.50–2.75 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one TlO5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.93–2.44 Å. Tl is bonded to five O atoms to form distorted TlO5 square pyramids that share corners with two equivalent FeO6 octahedra and corners with six equivalent TlO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded to five equivalent Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the second O site, O is bonded to two equivalent Sr and three equivalent Tl atoms to form distorted OSr2Tl3 square pyramids that share corners with ten OSr4TlFe octahedra, corners with six equivalent OSr2Tl3 square pyramids, and edges with six equivalent OSr4TlFe octahedra. The corner-sharing octahedra tilt angles range from 42–93°. In the third O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr5Fe octahedra, a cornercorner with one OSr2Tl3 square pyramid, edges with four equivalent OSr4TlFe octahedra, edges with three equivalent OSr2Tl3 square pyramids, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr5Fe octahedra, corners with two equivalent OSr2Tl3 square pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 10–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Pb3F by Materials Project

Sr5Pb3F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to six Pb atoms. There are four shorter (3.46 Å) and two longer (4.03 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded in a distorted single-bond geometry to five Pb and one F atom. There are a spread of Sr–Pb bond distances ranging from 3.53–3.66 Å. The Sr–F bond length is 2.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Sr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.16 Å. F is bonded in a tetrahedral geometry to four equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2PtAu by Materials Project

Sr2PtAu crystallizes in the orthorhombic Amm2 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 three equivalent Pt and four equivalent Au atoms. There are one shorter (3.27 Å) and two longer (3.28 Å) Sr–Pt bond lengths. All Sr–Au bond lengths are 3.25 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Sr–Pt bond lengths are 3.25 Å. All Sr–Au bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to seven Sr and two equivalent Au atoms. Both Pt–Au bond lengths are 2.87 Å. Au is bonded in a 9-coordinate geometry to seven Sr and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSr3 by Materials Project

CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Sr atoms to form CsSr12 cuboctahedra that share corners with four equivalent CsSr12 cuboctahedra, corners with eight equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are eight shorter (4.45 Å) and four longer (4.50 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Cs and eight Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.50 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent SrCs4Sr8 cuboctahedra, corners with eight equivalent CsSr12 cuboctahedra, edges with twenty-four SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve SrCs4Sr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn4Bi by Materials Project

Sr3Sn4Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to eight equivalent Sn and two equivalent Bi atoms. All Sr–Sn bond lengths are 3.56 Å. Both Sr–Bi bond lengths are 3.24 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to six equivalent Sn and two equivalent Bi atoms. There are two shorter (3.46 Å) and four longer (3.67 Å) Sr–Sn bond lengths. Both Sr–Bi bond lengths are 3.36 Å. Sn is bonded in a 5-coordinate geometry to five Sr and three equivalent Sn atoms. There are two shorter (3.03 Å) and one longer (3.20 Å) Sn–Sn bond lengths. Bi is bonded to six Sr atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the orthorhombic Amm2 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 Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.56–3.59 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.48–3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms. There are two shorter (3.16 Å) and four longer (3.42 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Sr and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3 by Materials Project

BaSr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Sr atoms to form BaSr12 cuboctahedra that share corners with four equivalent BaSr12 cuboctahedra, corners with eight equivalent SrBa4Sr8 cuboctahedra, edges with eight equivalent BaSr12 cuboctahedra, edges with sixteen equivalent SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with fourteen SrBa4Sr8 cuboctahedra. There are eight shorter (4.32 Å) and four longer (4.35 Å) Ba–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Ba and eight Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with twelve equivalent SrBa4Sr8 cuboctahedra, edges with eight equivalent BaSr12 cuboctahedra, edges with sixteen SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with fourteen SrBa4Sr8 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.35 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Ba and eight equivalent Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent SrBa4Sr8 cuboctahedra, corners with eight equivalent BaSr12 cuboctahedra, edges with twenty-four SrBa4Sr8 cuboctahedra, faces with six equivalent BaSr12 cuboctahedra, and faces with twelve SrBa4Sr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pt2 by Materials Project

Sr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in an octahedral geometry to six equivalent Pt atoms. All Sr–Pt bond lengths are 3.24 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.08 Å) and three longer (3.24 Å) Sr–Pt bond lengths. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.15–3.67 Å. Pt is bonded in a 9-coordinate geometry to eight Sr and one Pt atom. The Pt–Pt bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Eu by Materials Project

Sr3Eu 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 Eu atoms. All Sr–Sr bond lengths are 4.04 Å. All Sr–Eu bond lengths are 4.04 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Sr atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Apatite geochemistry as a tool for understanding the petrogenesis of layered mafic-ultramafic rocks in the Bushveld Complex, South Africa

The sources of the magmas that formed the Rustenburg Layered Suite of the Bushveld Complex in South Africa remain debated, despite decades of research. Vertical and lateral variation in bulk rock and mineral separate Sr-Nd isotopic compositions, which generally indicate enriched sources, demonstrate that the layered sequence was formed by the emplacement of multiple batches of magma, crucially resulting in episodes of PGE-Cr-V mineralisation. The Lu-Hf isotope compositions of zircon are, however, at odds with the bulk rock Sr-Nd isotopic heterogeneity as they show near homogeneous compositions throughout the layered sequence (εHf (2.06 Ga) =−8). This lack of variation in Hf isotope composition has been attributed to deep, continental lithospheric mantle-related and/or crustal contamination of plume-derived Bushveld magmas. In this study, we analysed the major, trace element and Sr-Nd isotope geochemistry of apatite in the Rustenburg Layered Suite. Apatite occurs as an intercumulus mineral in the lowermost regions and a cumulus mineral in the uppermost regions of the layered sequence and can therefore be used to test existing models for the isotopic disequilibrium between bulk rock Sr-Nd and zircon Hf isotopic compositions. Apatite is largely chlorapatite in the lowermost regions and fluorapatite in the uppermost regions of the layered sequence. The Merensky Reef is unusual in that it comprises both chlorapatite and fluorapatite. Apatite throughout the layered sequence is generally unzoned and shows no evidence of late-stage alteration. Trace element data show that apatite is enriched in L/HREE, with common negative Eu-Sr anomalies. These trace element signatures are consistent with a magmatic origin for the apatite grains, with prior, or concurrent, plagioclase crystallization from the same melt. Variability in in situ Sr and Nd isotope compositions of apatite is recorded throughout the layered sequence with εNd (2.06 Ga) compositions varying between −2.5 and − 10.2 and initial 87 Sr/ 86 Sr compositions varying between 0.7079 and 0.7103 (for the Marikana dikes only). The variability in Sr-Nd isotope compositions of apatite is consistent with the bulk rock (and mineral separate) variation in Sr-Nd isotope compositions, suggesting apatite preserves primary magmatic compositions in the Rustenburg Layered Suite.

Apatite↗
DOE OSTI2020

Materials Data on SrGe2 by Materials Project

SrGe2 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 9-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.23–3.52 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.36–3.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three Ge atoms. There are two shorter (2.58 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three Ge atoms. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn5 by Materials Project

Sr3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.42–3.65 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.43–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and four Sn atoms. There are two shorter (3.13 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Li23 by Materials Project

Li23Sr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted q6 geometry to nine Li and three equivalent Sr atoms. There are a spread of Li–Li bond distances ranging from 3.02–3.19 Å. All Li–Sr bond lengths are 3.73 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight equivalent Li atoms. All Li–Li bond lengths are 3.11 Å. In the third Li site, Li is bonded to eight Li and four equivalent Sr atoms to form a mixture of face and corner-sharing LiSr4Li8 cuboctahedra. All Li–Li bond lengths are 3.23 Å. All Li–Sr bond lengths are 3.75 Å. In the fourth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Sr atoms. All Li–Sr bond lengths are 3.60 Å. Sr is bonded in a 12-coordinate geometry to twelve Li and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La3Mn8(O2F)8 by Materials Project

Sr5La3Mn8(O2F)8 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. There are a spread of Sr–F bond distances ranging from 2.67–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. The Sr–F bond length is 2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. There are a spread of Sr–F bond distances ranging from 2.52–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. There are a spread of Sr–F bond distances ranging from 2.47–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Sr–O bond length is 2.46 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.98 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–2.53 Å. The La–F bond length is 2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are one shorter (2.68 Å) and one longer (2.79 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) La–F bond lengths. There are eight inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. The Mn–F bond length is 2.29 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fourth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–F bond lengths. In the fifth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. The Mn–F bond length is 2.13 Å. In the seventh Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.16 Å. In the eighth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. Both Mn–F bond lengths are 2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+2.62+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+2.62+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La3Mn8(O5F)4 by Materials Project

Sr5La3Mn8(O5F)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.20 Å. There are a spread of Sr–F bond distances ranging from 2.62–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.51–3.21 Å. The Sr–F bond length is 2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are one shorter (2.55 Å) and one longer (3.11 Å) Sr–F bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. There are one shorter (2.53 Å) and one longer (2.86 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.88 Å. There are one shorter (2.53 Å) and one longer (2.89 Å) Sr–F bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.45–2.69 Å. The La–F bond length is 2.67 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.43–2.76 Å. The La–F bond length is 2.63 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–3.01 Å. The La–F bond length is 2.70 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.14 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Mn–F bond lengths. In the third Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. The Mn–F bond length is 2.13 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. The Mn–F bond length is 2.13 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–F bond lengths. In the seventh Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. The Mn–F bond length is 2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.12+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms.

36 MATERIALS SCIENCE↗