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DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 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 four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen SrSr8Ca4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.18 Å) Sr–Sr bond lengths. All Sr–Ca bond lengths are 4.17 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with four equivalent SrSr8Ca4 cuboctahedra, corners with eight equivalent CaSr12 cuboctahedra, edges with twenty-four SrSr8Ca4 cuboctahedra, faces with six equivalent CaSr12 cuboctahedra, and faces with twelve SrSr8Ca4 cuboctahedra. All Sr–Ca bond lengths are 4.18 Å. Ca is bonded to twelve Sr atoms to form CaSr12 cuboctahedra that share corners with four equivalent CaSr12 cuboctahedra, corners with eight equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen SrSr8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with four equivalent CaSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ca4 cuboctahedra, edges with six equivalent CaSr12 cuboctahedra, edges with twelve equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ca4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.12–4.22 Å. All Sr–Ca bond lengths are 4.17 Å. Ca is bonded to twelve equivalent Sr atoms to form CaSr12 cuboctahedra that share corners with six equivalent CaSr12 cuboctahedra, corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eighteen equivalent SrSr8Ca4 cuboctahedra, faces with eight equivalent CaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Sr–Sr bond lengths are 4.01 Å. All Sr–Ca bond lengths are 4.01 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(CuO2)4 by Materials Project

Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.61 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.61 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.61 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OCa4Cu2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(NCl)2 by Materials Project

Sr3Ca(NCl)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with four equivalent CaN3Cl3 octahedra, and edges with eight SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.65 Å) Sr–N bond lengths. There are one shorter (3.06 Å) and two longer (3.09 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form distorted SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.64 Å) Sr–N bond lengths. There are two shorter (3.12 Å) and one longer (3.13 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.59 Å) and two longer (2.60 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.17 Å) Sr–Cl bond lengths. Ca2+ is bonded to three N3- and three Cl1- atoms to form distorted CaN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with two equivalent CaN3Cl3 octahedra, and edges with ten SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.48 Å) and two longer (2.51 Å) Ca–N bond lengths. There are two shorter (3.11 Å) and one longer (3.15 Å) Ca–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form NSr4Ca2 octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second N3- site, N3- is bonded to five Sr2+ and one Ca2+ atom to form NSr5Ca octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second Cl1- site, Cl1- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form distorted ClSr4Ca2 octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Ca is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 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 six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(CuO3)2 by Materials Project

Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with six SrO7 pentagonal bipyramids, edges with three equivalent CaO7 pentagonal bipyramids, edges with four SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.64 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six SrO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form OSr5Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Sr2+, one Ca2+, and one Cu2+ atom to form OSr4CaCu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Ca2+, and one Cu2+ atom to form distorted OSr3Ca2Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Ca2+, and one Cu2+ atom to form distorted OSr3Ca2Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two equivalent Cu2+ atoms to form OSr3CaCu2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr3CaCu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two equivalent Cu2+ atoms to form OSr3CaCu2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr3CaCu2 octahedra, and faces with four OSr4CaCu octahedra. The corner-sharing octahedra tilt angles range from 3–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(ClF)4 by Materials Project

Sr3Ca(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.09 Å) and four longer (3.12 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.11 Å) and one longer (3.13 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.05 Å) and four longer (3.10 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+, four equivalent Ca2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.12 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FSr2Ca2Cl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Ca4 cuboctahedra. All Sr–Sr bond lengths are 4.16 Å. All Sr–Ca bond lengths are 4.16 Å. Ca is bonded to twelve equivalent Sr atoms to form CaSr12 cuboctahedra that share corners with twelve equivalent CaSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Ca4 cuboctahedra, faces with six equivalent CaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗