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DOE OSTI2025

Geographic source attribution of honey by strontium isotope analyses: Latvia and India measurements compared to model predictions in a feasibility study

Strontium isotope ratios ( 87 Sr/ 86 Sr) can be used to determine the geographic origin of agricultural products. Here, in this study, we measured the 87 Sr/ 86 Sr of honey samples from Richland, WA, USA, Latvia, and India, and compared the results to published 87 Sr/ 86 Sr from surrounding areas and values predicted based upon a random forest isoscape model (Bataille et al., 2020). While the 87 Sr/ 86 Sr of the honey samples compared well with previously published data, the model did not accurately predict the 87 Sr/ 86 Sr of the honey samples, demonstrating that further refinement of the model would be beneficial. Because Sr cycling in terrestrial ecosystems is complex, the 87 Sr/ 86 Sr of honey is likely to reflect several sources (e.g., nectar, surface water, dust) and may change over time. In order to accurately predict the 87 Sr/ 86 Sr of honey, models must consider local geology, ecology, and bee behavior. Additional research examining how Sr is incorporated into honey is needed to inform models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Sr5Sb3 by Materials Project

Sr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Sb atoms to form distorted SrSb4 trigonal pyramids that share corners with six SrSb5 square pyramids, corners with six equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, and an edgeedge with one SrSb4 trigonal pyramid. There are a spread of Sr–Sb bond distances ranging from 3.22–3.51 Å. In the second Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb5 square pyramids, corners with four equivalent SrSb4 trigonal pyramids, an edgeedge with one SrSb5 square pyramid, edges with four equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.35–3.57 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.65 Å. In the fourth Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with four equivalent SrSb5 square pyramids, corners with eight equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, edges with two equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.43–3.49 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Sb site, Sb is bonded to seven Sr atoms to form distorted edge-sharing SbSr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgSi2 by Materials Project

MgSi2Sr 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 5-coordinate geometry to four Mg and ten Si atoms. There are a spread of Sr–Mg bond distances ranging from 3.40–3.63 Å. There are a spread of Sr–Si bond distances ranging from 3.23–3.43 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to five Mg and nine Si atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–3.74 Å. There are a spread of Sr–Si bond distances ranging from 3.11–3.57 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Sr and four Si atoms to form a mixture of edge and face-sharing MgSr4Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.77 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Sr and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sr, four Mg, and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.36 Å) and two longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sr, two equivalent Mg, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Sr, three Mg, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Pt3 by Materials Project

Sr7Pt3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing SrPt4 tetrahedra. There are a spread of Sr–Pt bond distances ranging from 3.18–3.32 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.07–3.29 Å. In the third Sr site, Sr is bonded in a bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sr–Pt bond lengths. In the fourth Sr site, Sr is bonded in a 3-coordinate geometry to three Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.07–3.57 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to seven Sr atoms to form a mixture of distorted edge and corner-sharing PtSr7 pentagonal bipyramids. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21In8Pb7 by Materials Project

Sr21In8Pb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Pb atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Pb bond lengths are 3.53 Å. In the second Sr site, Sr is bonded to two equivalent In and three Pb atoms to form distorted SrIn2Pb3 trigonal bipyramids that share corners with two equivalent SrPb6 octahedra, corners with five equivalent SrIn2Pb3 trigonal bipyramids, edges with two equivalent SrIn2Pb3 trigonal bipyramids, and faces with four equivalent SrIn2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Sr–In bond lengths are 3.43 Å. There are two shorter (3.62 Å) and one longer (3.98 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to six equivalent Pb atoms to form corner-sharing SrPb6 octahedra. All Sr–Pb bond lengths are 3.76 Å. In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.05 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn5Si3 by Materials Project

Sr2Zn5Si3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to twelve Zn and four equivalent Si atoms. There are a spread of Sr–Zn bond distances ranging from 3.27–3.49 Å. All Sr–Si bond lengths are 3.26 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Zn and eight Si atoms. There are four shorter (3.39 Å) and four longer (3.41 Å) Sr–Zn bond lengths. There are four shorter (3.25 Å) and four longer (3.26 Å) Sr–Si bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to four Sr, two equivalent Zn, and two equivalent Si atoms. Both Zn–Zn bond lengths are 2.61 Å. Both Zn–Si bond lengths are 2.58 Å. In the second Zn site, Zn is bonded to four Sr and four Si atoms to form a mixture of distorted edge and face-sharing ZnSr4Si4 tetrahedra. All Zn–Si bond lengths are 2.57 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to four equivalent Sr, four equivalent Zn, and one Si atom. The Zn–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sm(FeO4)2 by Materials Project

Sr3Sm(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 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 2.46–2.78 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.75 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.90–2.36 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five shorter (1.97 Å) and one longer (2.06 Å) Fe–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr4SmFe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Sm, and one Fe atom to form distorted OSr4SmFe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Sm, and two Fe atoms to form distorted OSr3SmFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3SmFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5As3O13 by Materials Project

Sr5As3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.04 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 2.60–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. As is bonded in a tetrahedral geometry to four O atoms. All As–O bond lengths are 1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded to three Sr and one As atom to form distorted edge-sharing OSr3As tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPO4 by Materials Project

SrPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.11 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn3Au8 by Materials Project

Sr3Au8Sn3 crystallizes in the monoclinic C2/m 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 eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.24–3.87 Å. There are a spread of Sr–Sn bond distances ranging from 3.48–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.25–3.80 Å. All Sr–Sn bond lengths are 3.74 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Sr, five Au, and one Sn atom. There are a spread of Au–Au bond distances ranging from 2.83–3.20 Å. The Au–Sn bond length is 2.90 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Sr, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.06 Å. There are a spread of Au–Sn bond distances ranging from 2.79–2.87 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. The Au–Au bond length is 2.90 Å. There are one shorter (2.82 Å) and two longer (3.10 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Zn3Si5 by Materials Project

Sr4Zn3Si5 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Zn and nine Si atoms to form a mixture of face and edge-sharing SrZn3Si9 cuboctahedra. All Sr–Zn bond lengths are 3.33 Å. There are three shorter (3.36 Å) and six longer (3.38 Å) Sr–Si bond lengths. In the second Sr site, Sr is bonded to six Zn and six Si atoms to form a mixture of face and edge-sharing SrZn6Si6 cuboctahedra. There are three shorter (3.36 Å) and three longer (3.37 Å) Sr–Zn bond lengths. There are three shorter (3.35 Å) and three longer (3.36 Å) Sr–Si bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. In the second Zn site, Zn is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Zn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic C2 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 four equivalent Sr and eight Mg atoms. There are two shorter (3.87 Å) and two longer (3.98 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.58–3.93 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to five Sr and seven Mg atoms. There are one shorter (3.69 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.61–3.89 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn3Au8 by Materials Project

Sr3Au8Sn3 crystallizes in the orthorhombic Pnnm 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 eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.73 Å. There are a spread of Sr–Sn bond distances ranging from 3.38–3.69 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.28–3.82 Å. All Sr–Sn bond lengths are 3.76 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.07 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to four Sr, three Au, and three Sn atoms. The Au–Au bond length is 3.21 Å. There are two shorter (2.77 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to four Sr, four Au, and two Sn atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Sr and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three Mg atoms. There are two shorter (3.56 Å) and one longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three Mg atoms. There are one shorter (3.53 Å) and two longer (3.55 Å) Sr–Mg bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Sr atoms. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MnFeO7 by Materials Project

Sr3MnFeO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 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 2.49–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five Sr and one Mn atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to four Sr and two equivalent Mn atoms to form distorted OSr4Mn2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5V3O13 by Materials Project

Sr5V3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.00 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 2.57–3.08 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. V is bonded in a tetrahedral geometry to four O atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one V atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd(FeO4)2 by Materials Project

Sr3Nd(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 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 2.47–2.78 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.77 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr4NdFe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Nd, and one Fe atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O site, O is bonded to three Sr, two equivalent Nd, and one Fe atom to form distorted OSr3Nd2Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Nd, and one Fe atom to form distorted OSr3Nd2Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Nd, and two Fe atoms to form distorted OSr3NdFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3NdFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 2–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrGe2 by Materials Project

SrCrGe2 crystallizes in the orthorhombic Pbam 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 four equivalent Cr and seven Ge atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Sr–Cr bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.01–3.35 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to three equivalent Cr and eight Ge atoms. There are a spread of Sr–Cr bond distances ranging from 3.49–3.60 Å. There are a spread of Sr–Ge bond distances ranging from 3.24–3.43 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Cr and six Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.65–2.72 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Sr, one Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–3.15 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sr and four Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Sr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr and two equivalent Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Sr and four Cr atoms.

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