Materials Data on Ca2NF by Materials Project

Abstract

Ca2NF crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with seven CaN3F3 octahedra, corners with two equivalent CaN3F tetrahedra, an edgeedge with one CaN3F3 octahedra, edges with four CaN3F2 square pyramids, edges with two equivalent CaN3F tetrahedra, and a faceface with one CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–82°. There are one shorter (2.42 Å) and two longer (2.43 Å) Ca–N bond lengths. There are one shorter (2.54 Å) and two longer (2.82 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form CaN3F3 octahedra that share corners with three equivalent CaN3F3 octahedra, corners with three equivalent CaN3F2 square pyramids, edges with ten CaN3F3 octahedra, and edges with two equivalent CaN3F tetrahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–N bond lengths are 2.45 Å. There are one shorter (2.50 Å) and two longer (2.54 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to three N3- and one F1- atom to form distorted CaN3F tetrahedra that share corners with seven CaN3F3 octahedra, corners with four CaN3F2 square pyramids, a cornercorner with one CaN3F tetrahedra, edges with two CaN3F3 octahedra, and an edgeedge with one CaN3F tetrahedra. The corner-sharing octahedra tilt angles range from 1–84°. There are two shorter (2.37 Å) and one longer (2.41 Å) Ca–N bond lengths. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with four CaN3F3 octahedra, corners with three equivalent CaN3F tetrahedra, edges with nine CaN3F3 octahedra, and an edgeedge with one CaN3F2 square pyramid. The corner-sharing octahedra tilt angles range from 1–82°. There are one shorter (2.38 Å) and two longer (2.45 Å) Ca–N bond lengths. There are one shorter (2.29 Å) and two longer (2.74 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.49 Å) and one longer (2.75 Å) Ca–F bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ca–N bond lengths are 2.42 Å. There are two shorter (2.61 Å) and one longer (2.62 Å) Ca–F bond lengths. In the seventh Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.51–2.73 Å. In the eighth Ca2+ site, Ca2+ is bonded to three N3- and two equivalent F1- atoms to form CaN3F2 square pyramids that share corners with five CaN3F3 octahedra, corners with two equivalent CaN3F2 square pyramids, corners with four equivalent CaN3F tetrahedra, and edges with six CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (2.35 Å) and two longer (2.42 Å) Ca–N bond lengths. Both Ca–F bond lengths are 2.46 Å. In the ninth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with five CaN3F3 octahedra, corners with two equivalent CaN3F tetrahedra, edges with nine CaN3F3 octahedra, and an edgeedge with one CaN3F2 square pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.37 Å) and two longer (2.45 Å) Ca–N bond lengths. There are one shorter (2.29 Å) and two longer (2.80 Å) Ca–F bond lengths. In the tenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–N bond distances ranging from 2.39–2.41 Å. There are a spread of Ca–F bond distances ranging from 2.52–2.67 Å. In the eleventh Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.39 Å) and two longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.59 Å) and one longer (2.68 Å) Ca–F bond lengths. In the twelfth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–N bond lengths are 2.41 Å. There are two shorter (2.65 Å) and one longer (2.67 Å) Ca–F bond lengths. In the thirteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.39 Å) and two longer (2.42 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.59–2.67 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. All Ca–F bond lengths are 2.71 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca–N bond lengths. There are one shorter (2.53 Å) and two longer (2.66 Å) Ca–F bond lengths. In the sixteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.59–2.68 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.60 Å) and one longer (2.69 Å) Ca–F bond lengths. In the eighteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–N bond lengths are 2.41 Å. There are two shorter (2.65 Å) and one longer (2.67 Å) Ca–F bond lengths. In the nineteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.60–2.67 Å. In the twentieth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.63 Å) and one longer (2.65 Å) Ca–F bond lengths. In the twenty-first Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.40 Å) and one longer (2.43 Å) Ca–N bond lengths. There are one shorter (2.61 Å) and two longer (2.66 Å) Ca–F bond lengths. In the twenty-second Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–N bond distances ranging from 2.40–2.42 Å. There are a spread of Ca–F bond distances ranging from 2.59–2.67 Å. In the twenty-third Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.60 Å) and one longer (2.68 Å) Ca–F bond lengths. In the twenty-fourth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ca–N bond lengths are 2.40 Å. There are two shorter (2.67 Å) and one longer (2.71 Å) Ca–F bond lengths. In the twenty-fifth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–N bond distances ranging from 2.40–2.43 Å. There are a spread of Ca–F bond distances ranging from 2.60–2.67 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–N bond lengths are 2.42 Å. There are two shorter (2.61 Å) and one longer (2.63 Å) Ca–F bond lengths. In the twenty-seventh Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.40 Å) and one longer (2.43 Å) Ca–N bond lengths. There are one shorter (2.61 Å) and two longer (2.66 Å) Ca–F bond lengths. In the twenty-eighth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.60–2.67 Å. In the twenty-ninth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form CaN3F3 octahedra that share corners with six CaN3F3 octahedra, edges with ten CaN3F3 octahedra, and edges with two equivalent CaN3F2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. All Ca–N bond lengths are 2.41 Å. There are one shorter (2.52 Å) and two longer (2.63 Å) Ca–F bond lengths. In the thirtieth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with three equivalent CaN3F3 octahedra, corners with four CaN3F2 square pyramids, corners with two equivalent CaN3F tetrahedra, edges with five CaN3F3 octahedra, edges with two equivalent CaN3F2 square pyramids, and a faceface with one CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ca–N bond lengths. There are one shorter (2.47 Å) and two longer (2.86 Å) Ca–F bond lengths. In the thirty-first Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form CaN3F3 octahedra that share corners with three equivalent CaN3F3 octahedra, corners with three equivalent CaN3F2 square pyramids, edges with eleven CaN3F3 octahedra, and an edgeedge with one CaN3F2 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–N bond distances ranging from 2.40–2.43 Å. There are a spread of Ca–F bond distances ranging from 2.57–2.62 Å. In the thirty-second Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharin