DOI: 10.17188/1675527
title: Materials Data on Na2Ca4ZrNbSi4O17F by Materials Project

description: Na2Ca4ZrNbSi4O17F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.22–2.89 Å. The Na–F bond length is 2.60 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.19–2.84 Å. The Na–F bond length is 2.45 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO5F octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.09–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F hexagonal pyramids that share a cornercorner with one NbO5F octahedra, corners with three SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ca–O bond distances ranging from 2.24–2.70 Å. The Ca–F bond length is 2.31 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one NbO5F octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO6F hexagonal pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. Nb5+ is bonded to five O2- and one F1- atom to form NbO5F octahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.84–2.21 Å. The Nb–F bond length is 2.15 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent NbO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one NbO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and two Ca2+ atoms to form corner-sharing ONa2Ca2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Zr4+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Nb5+ atom. F1- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Nb5+ atom.