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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↗
DOE OSTI2020

Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one SrO8 ribbon oriented in the (1, 0, 0) direction. In the SrO8 ribbon, Sr is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom.

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 8-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.94 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.94 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-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 distorted 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 10-coordinate geometry to six Sr and eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti5Al17O38 by Materials Project

Sr2Ti5Al17O38 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ti and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, one Ti, and one Al atom. In the third O site, O is bonded to four Al atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OTiAl3 trigonal pyramid and an edgeedge with one OAl4 trigonal pyramid. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Al atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the seventh O site, O is bonded to one Ti and three Al atoms to form distorted corner-sharing OTiAl3 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three equivalent Sr and two Ti atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the thirteenth O site, O is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, two Ti, and one Al atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and three Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ti and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi(OF3)2 by Materials Project

SrTi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.85–2.99 Å. There are a spread of Sr–F bond distances ranging from 2.39–2.46 Å. Ti is bonded in an octahedral geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a linear geometry to one Sr and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca5P6(ClO12)2 by Materials Project

Sr5Ca5P6(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. Both Sr–Cl bond lengths are 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. Both Sr–Cl bond lengths are 3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. Both Sr–Cl bond lengths are 3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. Both Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. Both Sr–Cl bond lengths are 3.05 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.57 Å. Both Ca–Cl bond lengths are 3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the fourteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with five OSrCa2P tetrahedra and faces with two equivalent ClSr5Ca octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2H4Pd by Materials Project

Sr2PdH4 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 five H atoms. There are a spread of Sr–H bond distances ranging from 2.74–2.78 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Sr–H bond distances ranging from 2.54–2.84 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.81 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Sr and one Pd atom to form a mixture of edge and corner-sharing HSr4Pd square pyramids. In the second H site, H is bonded to four Sr and one Pd atom to form a mixture of edge and corner-sharing HSr4Pd trigonal bipyramids. In the third H site, H is bonded in a 4-coordinate geometry to three Sr and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi(OF3)2 by Materials Project

SrSi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.80–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.41–2.51 Å. Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sr and one Si atom. In the third F site, F is bonded in a distorted linear geometry to one Sr and one Si atom. In the fourth F site, F is bonded in a distorted linear geometry to one Sr and one Si atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Si atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaGe by Materials Project

Sr(GaGe) 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 Ge atoms to form distorted edge-sharing SrGe6 octahedra. All Sr–Ge bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Sr–Ga bond lengths are 3.20 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.58 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd5P6(O12F)2 by Materials Project

Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.95 Å. The Sr–F bond length is 2.38 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. The Sr–F bond length is 2.45 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.47 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cd–O bond distances ranging from 2.31–2.51 Å. The Cd–F bond length is 2.27 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.52 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.40–2.46 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Sr2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La2Fe4CoO15 by Materials Project

Sr3La2Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. All Sr–O bond lengths are 2.76 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.95 Å. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to three equivalent Sr, one La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to two Sr, two equivalent La, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH8(ClO6)2 by Materials Project

SrH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH8(O6Cl)2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗