DOI: 10.17188/1207637
title: Materials Data on Na2CaPO4F by Materials Project

description: Na2CaPO4F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one CaO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CaO4F2 octahedra, an edgeedge with one CaO5F2 pentagonal bipyramid, a faceface with one NaO4F2 octahedra, and a faceface with one CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. There are one shorter (2.45 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are one shorter (2.38 Å) and one longer (2.42 Å) Na–F bond lengths. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, corners with three equivalent CaO5F2 pentagonal bipyramids, corners with four PO4 tetrahedra, and faces with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are one shorter (2.35 Å) and one longer (2.48 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- and two F1- atoms to form distorted CaO5F2 pentagonal bipyramids that share corners with four CaO4F2 octahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. There are one shorter (2.33 Å) and one longer (2.60 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, a cornercorner with one CaO5F2 pentagonal bipyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.33 Å) and three longer (2.34 Å) Ca–O bond lengths. There are one shorter (2.32 Å) and one longer (2.38 Å) Ca–F bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.35 Å) and one longer (2.37 Å) Ca–O bond lengths. There are one shorter (2.34 Å) and one longer (2.35 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) Ca–F bond lengths. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO4F2 octahedra, corners with four equivalent NaO4F2 octahedra, and an edgeedge with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO4F2 octahedra and a cornercorner with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4F2 octahedra and corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4F2 octahedra, corners with two CaO4F2 octahedra, and corners with two equivalent CaO5F2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–57°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. In the second O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 12–63°. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form distorted FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. In the second F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the third F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fourth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fifth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°.