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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
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
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
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
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
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
Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. The Mn–F bond length is 2.39 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.18 Å) and one longer (2.21 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. The Mn–F bond length is 2.24 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.09 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.85–1.92 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are a spread of Mn–F bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.
Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. The Mn–F bond length is 2.02 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are one shorter (2.11 Å) and one longer (2.13 Å) Mn–F bond lengths. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are one shorter (2.05 Å) and one longer (2.07 Å) Mn–F bond lengths. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Mn–O bond distances ranging from 1.84–1.88 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.10 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Mn–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.
Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.10 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Mn–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.
Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There is one shorter (1.89 Å) and one longer (1.93 Å) Li–O bond length. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent MnO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are two shorter (1.93 Å) and one longer (2.10 Å) Li–O bond lengths. The Li–F bond length is 1.93 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent MnO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. The Li–F bond length is 2.03 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. The Li–F bond length is 2.51 Å. Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.13 Å) and two longer (2.25 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. F1- is bonded in a 4-coordinate geometry to five Li1+ and one Mn2+ atom.
Li8Mn(O2F)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO2F2 tetrahedra, corners with eight LiO3F tetrahedra, and edges with four LiO2F2 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the third Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with three equivalent MnO2F2 tetrahedra, corners with seven LiO2F2 tetrahedra, and edges with three LiO4 tetrahedra. There is one shorter (1.86 Å) and one longer (2.01 Å) Li–O bond length. Both Li–F bond lengths are 1.96 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent MnO2F2 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO2F2 tetrahedra. There are one shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. The Li–F bond length is 2.05 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one MnO2F2 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. The Li–F bond length is 2.06 Å. Mn2+ is bonded to two O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two equivalent LiO3F tetrahedra. There is one shorter (1.93 Å) and one longer (2.02 Å) Mn–O bond length. Both Mn–F bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Mn2+ atom to form OLi4Mn trigonal bipyramids that share corners with six equivalent FLi4Mn trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. F1- is bonded to four Li1+ and one Mn2+ atom to form FLi4Mn trigonal bipyramids that share corners with three equivalent OLi4Mn trigonal bipyramids and corners with three equivalent FLi4Mn trigonal bipyramids.
Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. The Li–F bond length is 1.90 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. The Li–F bond length is 1.98 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. The Li–F bond length is 2.01 Å. In the seventh Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There is one shorter (1.89 Å) and one longer (1.94 Å) Li–O bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. In the eighth Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 32–50°. Both Li–O bond lengths are 1.91 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with twelve LiO3F tetrahedra and edges with six LiO3F tetrahedra. All Mn–O bond lengths are 2.20 Å. Both Mn–F bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with twelve LiO3F tetrahedra and edges with six LiO3F tetrahedra. There are two shorter (2.16 Å) and two longer (2.23 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the third O2- site, O2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Mn2+ atom.
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
BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.93 Å) and two longer (2.08 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.92 Å) and two longer (2.10 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mn3+ atom.
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
Sr5La3Mn8(O2F)8 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. There are a spread of Sr–F bond distances ranging from 2.67–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. The Sr–F bond length is 2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. There are a spread of Sr–F bond distances ranging from 2.52–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. There are a spread of Sr–F bond distances ranging from 2.47–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Sr–O bond length is 2.46 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.98 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–2.53 Å. The La–F bond length is 2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are one shorter (2.68 Å) and one longer (2.79 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) La–F bond lengths. There are eight inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. The Mn–F bond length is 2.29 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fourth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–F bond lengths. In the fifth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. The Mn–F bond length is 2.13 Å. In the seventh Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.16 Å. In the eighth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. Both Mn–F bond lengths are 2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+2.62+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+2.62+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms.