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DOE OSTI2020

Materials Data on NaCa2TiSi2O8F by Materials Project

NaCa2TiSi2O8F 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO3F tetrahedra, corners with two TiO4 tetrahedra, a cornercorner with one SiO3F trigonal pyramid, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, corners with two TiO4 tetrahedra, corners with two SiO3F tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F tetrahedra, corners with four SiO3F trigonal pyramids, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two equivalent SiO3F tetrahedra, corners with three SiO3F trigonal pyramids, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ca–O bond distances ranging from 2.39–2.50 Å. In the fourth 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 2.35–2.58 Å. The Ca–F bond length is 2.87 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with four SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and edges with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with four SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five SiO3F trigonal pyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two SiO3F trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.96 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two NaO6 octahedra, corners with two SiO3F tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. There is two shorter (1.79 Å) and two longer (1.90 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two NaO6 octahedra, corners with two CaO6 octahedra, a cornercorner with one SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of Ti–O bond distances ranging from 1.78–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO3F trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.80–1.92 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share a cornercorner with one NaO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.58–1.62 Å. The Si–F bond length is 1.82 Å. In the second Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.59–1.61 Å. The Si–F bond length is 1.79 Å. In the third Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.81 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.80 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.80 Å. In the sixth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Si–O bond distances ranging from 1.58–1.63 Å. The Si–F bond length is 1.84 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.58–1.62 Å. The Si–F bond length is 1.81 Å. In the eighth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.81 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2TiSi2O8F by Materials Project

NaCa2TiSi2O8F 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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.09 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, corners with two TiO4 tetrahedra, corners with two SiO3F tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, corners with two TiO4 tetrahedra, corners with two SiO3F tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.11 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F hexagonal pyramids that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F tetrahedra, corners with two SiO3F trigonal pyramids, edges with three CaO6 octahedra, and edges with two SiO3F trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. The Ca–F bond length is 2.63 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five SiO3F tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.45 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with four SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, an edgeedge with one CaO6F hexagonal pyramid, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 74–75°. There are a spread of Ca–O bond distances ranging from 2.40–2.55 Å. In the fourth 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 2.27–2.59 Å. The Ca–F bond length is 2.84 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with five SiO3F tetrahedra, and edges with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. In the sixth 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 2.33–2.62 Å. The Ca–F bond length is 2.90 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with five SiO3F tetrahedra, and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F tetrahedra, corners with four SiO3F trigonal pyramids, edges with two equivalent CaO6F hexagonal pyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.50 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid and corners with two SiO3F trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.90 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two NaO6 octahedra, corners with two SiO3F tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There is two shorter (1.79 Å) and two longer (1.90 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two NaO6 octahedra, corners with two CaO6 octahedra, corners with two SiO3F tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ti–O bond distances ranging from 1.78–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 7–69°. There are a spread of Ti–O bond distances ranging from 1.76–1.93 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share a cornercorner with one CaO6F hexagonal pyramid, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.80 Å. In the third Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There is two shorter (1.60 Å) and one longer (1.62 Å) Si–O bond length. The Si–F bond length is 1.80 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.81 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.83 Å. In the sixth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.83 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share a cornercorner with one CaO6F hexagonal pyramid, corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.79 Å. In the eighth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one NaO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There is one shorter (1.59 Å) and two longer (1.61 Å) Si–O bond length. The Si–F bond length is 1.81 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca5TiSi4(O8F)2 by Materials Project

Na2Ca5TiSi4(O8F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.75 Å. There are one shorter (2.25 Å) and one longer (2.29 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.43–2.69 Å. The Na–F bond length is 2.46 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.42 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.41 Å. There are one shorter (2.34 Å) and one longer (2.41 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. The Ca–F bond length is 2.35 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–58°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to three Ca and one Ti atom to form distorted OCa3Ti tetrahedra that share a cornercorner with one OCa3Ti tetrahedra, corners with four FNa2Ca2 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and an edgeedge with one OCa3Ti tetrahedra. In the second O site, O is bonded to three Ca and one Ti atom to form distorted OCa3Ti tetrahedra that share corners with two OCa3Ti tetrahedra, corners with four FNa2Ca2 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and an edgeedge with one OCa3Ti tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Ti, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the eleventh O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one FNa2Ca2 tetrahedra, corners with two OCa3Ti tetrahedra, and an edgeedge with one ONaCa2Si tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the sixteenth O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si tetrahedra that share a cornercorner with one OCa3Ti tetrahedra, corners with two FNa2Ca2 tetrahedra, and an edgeedge with one ONaCa2Si trigonal pyramid. There are two inequivalent F sites. In the first F site, F is bonded to two Na and two Ca atoms to form FNa2Ca2 tetrahedra that share a cornercorner with one FNaCa3 tetrahedra, corners with five OCa3Ti tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and an edgeedge with one FNaCa3 tetrahedra. In the second F site, F is bonded to one Na and three Ca atoms to form FNaCa3 tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra, corners with five OCa3Ti tetrahedra, and an edgeedge with one FNa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca5TiSi4(O8F)2 by Materials Project

Na2Ca5TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O and two F atoms to form NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO4F2 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO4F2 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are one shorter (2.36 Å) and one longer (2.43 Å) Na–F bond lengths. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.98 Å. The Ca–F bond length is 2.41 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the fourth Ca site, Ca is bonded to six O and two F atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with four NaO4F2 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ca–F bond lengths. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. The Ca–F bond length is 2.42 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra and corners with eight ONa2CaTi tetrahedra. In the third O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra and corners with seven ONa2CaTi tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the ninth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra, corners with three OCa3Si tetrahedra, and corners with two equivalent FNa2Ca2 trigonal pyramids. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with six OCa3Si tetrahedra and corners with two equivalent FNa2Ca2 trigonal pyramids. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Ti, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with six OCa3Si tetrahedra and a cornercorner with one FNa2Ca2 trigonal pyramid. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 trigonal pyramids that share a cornercorner with one FNa2Ca2 tetrahedra, corners with five ONa2CaTi tetrahedra, and an edgeedge with one FNa2Ca2 tetrahedra. In the second F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 tetrahedra that share corners with five ONa2CaTi tetrahedra, a cornercorner with one FNa2Ca2 trigonal pyramid, and an edgeedge with one FNa2Ca2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca4TiSi4(O8F)2 by Materials Project

Na3Ca4TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO4F2 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.38–2.95 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. In the third Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.75 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–79°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with three OCa3Si tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with seven ONa2CaTi tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with eight ONa2CaTi tetrahedra and a cornercorner with one FNa3Ca trigonal pyramid. There are two inequivalent F sites. In the first F site, F is bonded in a rectangular see-saw-like geometry to three Na and one Ca atom. In the second F site, F is bonded to three Na and one Ca atom to form distorted FNa3Ca trigonal pyramids that share corners with five ONa2CaTi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca5TiSi4(O8F)2 by Materials Project

Na2Ca5TiSi4(O8F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–F bond lengths. In the second Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share a cornercorner with one CaO5F octahedra, edges with two equivalent CaO4F2 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO4F2 octahedra, a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. In the second Ca site, Ca is bonded to four O and two F atoms to form distorted CaO4F2 octahedra that share corners with three CaO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO4F2 octahedra, a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. In the fourth Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share a cornercorner with one NaO6F2 hexagonal bipyramid, a cornercorner with one CaO4F2 octahedra, corners with five SiO4 tetrahedra, and edges with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. The Ca–F bond length is 2.31 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.54 Å. The Ca–F bond length is 2.31 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.80–2.13 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with five CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–73°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with five CaO4F2 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–73°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–73°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra, corners with three ONaCa2Ti tetrahedra, a cornercorner with one ONaCa2Ti trigonal pyramid, and an edgeedge with one OCa3Si tetrahedra. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two FNa2Ca2 tetrahedra, a cornercorner with one ONaCa2Ti trigonal pyramid, and edges with two OCa3Si tetrahedra. In the eleventh O site, O is bonded to one Na, two Ca, and one Ti atom to form distorted ONaCa2Ti trigonal pyramids that share corners with three OCa3Si tetrahedra, corners with four FNa2Ca2 tetrahedra, and an edgeedge with one ONaCa2Ti tetrahedra. In the twelfth O site, O is bonded to one Na, two Ca, and one Ti atom to form distorted ONaCa2Ti tetrahedra that share corners with two OCa3Si tetrahedra, corners with four FNa2Ca2 tetrahedra, a cornercorner with one ONaCa2Ti trigonal pyramid, and an edgeedge with one ONaCa2Ti trigonal pyramid. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two FNa2Ca2 tetrahedra, corners with three OCa3Si tetrahedra, and an edgeedge with one OCa3Si tetrahedra. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. There are two inequivalent F sites. In the first F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra, corners with four OCa3Si tetrahedra, corners with two equivalent ONaCa2Ti trigonal pyramids, and an edgeedge with one FNa2Ca2 tetrahedra. In the second F site, F is bonded to two Na and two Ca atoms to form FNa2Ca2 tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra, corners with five OCa3Si tetrahedra, corners with two equivalent ONaCa2Ti trigonal pyramids, and an edgeedge with one FNa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca4Ti4Si4O22F3 by Materials Project

Na4Ca4Ti4Si4O22F3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.55–2.75 Å. There are one shorter (2.15 Å) and one longer (2.22 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.55–2.75 Å. There are one shorter (2.15 Å) and one longer (2.22 Å) Na–F bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. The Ca–F bond length is 2.25 Å. In the second Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. The Ca–F bond length is 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ti atoms. In the fifth O site, O is bonded to two Ca and two Ti atoms to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the second F site, F is bonded to two Na and two Ca atoms to form FNa2Ca2 tetrahedra that share corners with two equivalent OCa2Ti2 tetrahedra and corners with two equivalent FNa4 tetrahedra.

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