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All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS2020

Determination of Lidar Ratio for Major Aerosol Types over Western North Pacific Based on Long-Term MPLNET Data

East Asia is the most complex region in the world for aerosol studies, as it encounters a lot of varieties of aerosols, and aerosol classification can be a challenge in this region. In the present study, we focused on the relationship between aerosol types and aerosol optical properties. We analyzed the long-term (2005–2012) data of vertical profiles of aerosol extinction coefficients, lidar ratio (Sp), and other aerosol optical properties obtained from a NASA Micro-Pulse Lidar Network and Aerosol Robotic Network site in northern Taiwan, which frequently receives Asian continental outflows. Based on aerosol extinction vertical profiles, the profiles were classified into two types: type 1 (single-layer structure) and type 2 (two-layer structure). Fall season (October–November) was the prevailing season for the Type 1, whereas type 2 mainly happened in spring (March–April). In type 1, air masses normally originated from three regional sectors, i.e., Asia continental (AC), Pacific Ocean (PO), and Southeast Asia (SA). The mean Sp values were 39 ± 17 sr, 30 ± 12 sr, and 38 ± 18 sr for the AC, PO, and SA sectors, respectively. The Sp results suggested that aerosols from the AC sector contained dust and anthropogenic particles, and aerosols from the PO sector were most likely sea salts. We further combined the EPA dust event database and backward trajectory analysis for type 2. Results showed that Sp was 41 ± 14 sr and 53 ± 21 sr for dust storm and biomass-burning events, respectively. The Sp for biomass-burning events in type 2 showed two peaks patterns. The first peak occurred within range of 30–50 sr corresponding to urban pollutant, and the second peak occurred within range of 60–80 sr in relation to biomass burning. Finally, our study summarized the Sp values for four major aerosol types over northern Taiwan, viz., urban (42 ± 18 sr), dust (34 ± 6 sr), biomass-burning (69 ± 12 sr), and oceanic (30 ± 12 sr). Our findings provide useful references for aerosol classification and air pollution identification over the western North Pacific.

Sheng-Hsiang Wang↗
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↗
DOE OSTI2020

Materials Data on NaSr9Fe5(MoO6)5 by Materials Project

NaSr9Fe5(MoO6)5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–3.04 Å. There are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.04 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.99 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.02 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mo–O bond distances ranging from 1.92–2.12 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.93–2.09 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sr2+, and two Mo+5.20+ atoms to form distorted corner-sharing ONa2Sr2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mo bond length is 2.02 Å. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Sr bond lengths are 2.82 Å. The O–Mo bond length is 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La2Mn8(O3F)6 by Materials Project

Sr5La2Mn8(O3F)6 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 ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. There are one shorter (2.66 Å) and one longer (2.72 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. There are a spread of Sr–F bond distances ranging from 2.64–3.04 Å. In the fifth 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 2.55–3.15 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Sr–F bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.89 Å. There are a spread of La–F bond distances ranging from 2.58–2.99 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. There are one shorter (2.56 Å) and one longer (2.79 Å) La–F bond lengths. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Mn–F bond lengths. In the second Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. The Mn–F bond length is 2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.07 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–F bond lengths. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.11 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.04 Å) Mn–F bond lengths. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. The Mn–F bond length is 2.11 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.11 Å. There are eighteen 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+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Mn+3.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaSn by Materials Project

SrGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sn atoms to form SrSn6 octahedra that share corners with six equivalent GaSr3Sn3 octahedra, edges with six equivalent SrSn6 octahedra, and edges with six equivalent GaSr3Sn3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Sr–Sn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Sr–Ga bond lengths are 3.15 Å. All Sr–Sn bond lengths are 3.67 Å. Ga is bonded to three equivalent Sr and three equivalent Sn atoms to form distorted GaSr3Sn3 octahedra that share corners with three equivalent SrSn6 octahedra, corners with six equivalent GaSr3Sn3 octahedra, edges with three equivalent SrSn6 octahedra, edges with six equivalent GaSr3Sn3 octahedra, and a faceface with one GaSr3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All Ga–Sn bond lengths are 2.81 Å. Sn is bonded in a 6-coordinate geometry to six Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3 by Materials Project

SrMg3 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 distorted body-centered cubic geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.85 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.85 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.33 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr2O10 by Materials Project

SrCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.31 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the second Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.77 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cr atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sr atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cr atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Cr atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr18Co14O45 by Materials Project

Sr18Co14O45 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.81 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.10 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 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 2.51–3.22 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.14 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.13 Å. There are seven inequivalent Co+3.86+ sites. In the first Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the second Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the fourth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.75–2.07 Å. In the fifth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the sixth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. In the seventh Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Co+3.86+ atoms to form distorted corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.86+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twenty-second O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.86+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa2(FeO3)3 by Materials Project

SrLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.09 Å. In the second La site, La is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Fe–O bond distances ranging from 1.99–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to one La and two Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one La, and two Fe atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, three equivalent La, and two Fe atoms.

36 MATERIALS SCIENCE↗