Materials Data on Na3Ca3Zr2Si4(O5F)3 by Materials Project
Na3Ca3Zr2Si4(O5F)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.24 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. The Na–F bond length is 2.28 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.45 Å. In the second 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 2.27–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.17–2.82 Å. The Ca–F bond length is 2.70 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one ZrO6 pentagonal pyramid. There are a spread of Zr–O bond distances ranging from 1.98–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 pentagonal pyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.95–2.49 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both Si–O bond lengths are 1.63 Å. The Si–F bond length is 1.69 Å. In the second Si4+ site, Si4+ is bonded to three O2- and two F1- atoms to form edge-sharing SiO3F2 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.88 Å. There is one shorter (1.65 Å) and one longer (1.76 Å) Si–F bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 pentagonal pyramid and an edgeedge with one SiO3F2 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, two equivalent Zr4+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Zr4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom.