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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Cu(OF)2 by Materials Project

Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent FSr4 tetrahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve equivalent OSr4Cu2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(OF)2 by Materials Project

Sr2Cu(OF)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.36 Å) and two longer (2.91 Å) Sr–O bond lengths. There are two shorter (2.46 Å) and two longer (2.84 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.48 Å) and two longer (2.95 Å) Sr–O bond lengths. There are two shorter (2.39 Å) and two longer (2.61 Å) Sr–F bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.92 Å. Both Cu–F bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form OSr4 tetrahedra that share corners with six equivalent FSr4Cu2 octahedra, corners with four equivalent OSr4 tetrahedra, an edgeedge with one FSr4Cu2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–72°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form distorted FSr4 tetrahedra that share corners with six equivalent FSr4Cu2 octahedra, corners with four equivalent FSr4 tetrahedra, an edgeedge with one FSr4Cu2 octahedra, and edges with four equivalent OSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–71°. In the second F1- site, F1- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form distorted FSr4Cu2 octahedra that share corners with two equivalent FSr4Cu2 octahedra, corners with six equivalent OSr4 tetrahedra, corners with six equivalent FSr4 tetrahedra, edges with two equivalent FSr4Cu2 octahedra, an edgeedge with one OSr4 tetrahedra, and an edgeedge with one FSr4 tetrahedra. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuOF2 by Materials Project

SrCuOF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.90 Å. All Sr–F bond lengths are 2.48 Å. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. Both Cu–O bond lengths are 1.96 Å. All Cu–F bond lengths are 2.12 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu2+ atoms. F1- is bonded to two equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing FSr2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cu2(OF)4 by Materials Project

Sr3Cu2(OF)4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight equivalent CuO4F2 octahedra. There are four shorter (2.76 Å) and four longer (2.87 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.68 Å) and two longer (2.78 Å) Sr–O bond lengths. There are two shorter (2.63 Å) and four longer (2.70 Å) Sr–F bond lengths. Cu3+ is bonded to four O2- and two F1- atoms to form CuO4F2 octahedra that share corners with five equivalent CuO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Cu–O bond lengths are 1.91 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Cu–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing FSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗