DOI: 10.17188/1284012
title: Materials Data on NaCa2SiO4F by Materials Project

description: Ca2NaSiO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.19–2.56 Å. There are one shorter (2.19 Å) and one longer (2.83 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.07 Å. There are one shorter (2.44 Å) and one longer (2.85 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.89 Å. In the fourth 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 2.19–2.35 Å. The Na–F bond length is 2.22 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.23–2.56 Å. The Ca–F bond length is 2.31 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.13–2.65 Å. The Ca–F bond length is 2.17 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.89 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form distorted CaO5F octahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.17–2.68 Å. The Ca–F bond length is 2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.21–2.40 Å. The Ca–F bond length is 2.53 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.16–2.53 Å. The Ca–F bond length is 2.21 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.20–2.80 Å. The Ca–F bond length is 2.35 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form corner-sharing SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.63 Å. The Si–F bond length is 1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO5F octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Si–O bond distances ranging from 1.69–1.85 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-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+, three Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form ONaCa2Si trigonal pyramids that share an edgeedge with one ONa2CaSi trigonal pyramid and an edgeedge with one FNa2Ca2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ca2+ atoms. In the thirteenth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Si4+ atom to form distorted ONa2CaSi trigonal pyramids that share a cornercorner with one FNa2Ca2 trigonal pyramid and an edgeedge with one ONaCa2Si trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Ca2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one Si4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Ca2+ atoms to form distorted FNa2Ca2 trigonal pyramids that share a cornercorner with one ONa2CaSi trigonal pyramid and an edgeedge with one ONaCa2Si trigonal pyramid. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and three Ca2+ atoms.