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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SIO3F by Materials Project

SO3IF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SO3IF clusters. there are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.44–1.50 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2+ and one I5+ atom. The O–I bond length is 2.13 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.62 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.33 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one O2- atom. In the second I5+ site, I5+ is bonded in a linear geometry to two O2- atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.

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 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 NaCa2LuSi2O7F2 by Materials Project

NaCa2LuSi2O7F2 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 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. The Na–F bond length is 2.45 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one F1- atom to form NaO3F trigonal pyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one CaO4F square pyramid, a cornercorner with one SiO3F tetrahedra, and a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.46–2.63 Å. The Na–F bond length is 2.47 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.35–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.83 Å. There are a spread of Na–F bond distances ranging from 2.44–2.67 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 pentagonal bipyramids that share corners with three SiO4 tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, a cornercorner with one NaO3F trigonal pyramid, an edgeedge with one CaO4F trigonal bipyramid, and an edgeedge with one SiO3F2 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.16–2.69 Å. The Ca–F bond length is 2.81 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F trigonal bipyramids that share a cornercorner with one CaO4F square pyramid, corners with two SiO4 tetrahedra, a cornercorner with one NaO3F trigonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.12–2.46 Å. The Ca–F bond length is 2.29 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F trigonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO3F2 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.17–2.38 Å. The Ca–F bond length is 2.21 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.16–2.79 Å. The Ca–F bond length is 2.20 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. There are one shorter (2.25 Å) and one longer (2.35 Å) Ca–F bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, and a cornercorner with one NaO3F trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.21–2.53 Å. The Ca–F bond length is 2.28 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.51 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Ca–F bond lengths. In the eighth 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 2.22–2.60 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Lu–O bond distances ranging from 2.13–2.71 Å. The Lu–F bond length is 2.59 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.02–2.55 Å. In the third Lu3+ site, Lu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.51 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Lu–O bond distances ranging from 2.06–2.59 Å. The Lu–F bond length is 2.89 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.78 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si4+ site, Si4+ is bonded to three O2- and two F1- atoms to form SiO3F2 trigonal bipyramids that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.87 Å. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–F bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one CaO4F square pyramid, a cornercorner with one SiO3F tetrahedra, and a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the sixth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.74 Å) and one longer (1.84 Å) Si–O bond length. The Si–F bond length is 1.73 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO3F2 trigonal bipyramid, and a cornercorner with one NaO3F trigonal pyramid. There is one shorter (1.60 Å) and two longer (1.64 Å) Si–O bond length. The Si–F bond length is 1.69 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 pentagonal bipyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.68 Å. The Si–F bond length is 1.65 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, and one Lu3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Lu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Lu3+ atom. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Lu3+ atom to form distorted edge-sharing ONaCa2Lu tetrahedra. In the fourteenth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Lu3+ atom to form distorted corner-sharing ONa2CaLu trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Lu3+ atom. In the sixteenth O2- site, O2- is bonded to one Ca2+, two Lu3+, and one Si4+ atom to form distorted OCaLu2Si trigonal pyramids that share a cornercorner with one ONa2CaLu trigonal pyramid and an edgeedge with one ONaCa2Lu tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Lu3+, and one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Si4+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.51 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Lu3+, one Si4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Lu3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Lu3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Lu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ca2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3Si4O11F by Materials Project

NaMg3Si4O11F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. The Na–F bond length is 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.70 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.45 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4F trigonal bipyramids, an edgeedge with one MgO6 octahedra, and edges with three SiO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 1.99–2.56 Å. The Mg–F bond length is 1.94 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form MgO4F trigonal bipyramids that share corners with three SiO4 tetrahedra and corners with two SiO4F trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.90–2.13 Å. The Mg–F bond length is 1.99 Å. There are eight 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 MgO4F trigonal bipyramid and corners with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- and one F1- atom to form SiO4F trigonal bipyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO4F trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Si–O bond distances ranging from 1.59–1.83 Å. The Si–F bond length is 1.72 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two SiO4F trigonal bipyramids, and edges with two equivalent MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.68–2.11 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two SiO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.56–1.66 Å. The Si–F bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO4F trigonal bipyramid and edges with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.82 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and corners with two equivalent MgO4F trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.56–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.67–1.87 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3Si4O11F by Materials Project

NaMg3Si4O11F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. The Na–F bond length is 2.21 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.79 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.59 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, corners with four SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three SiO4F trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form distorted MgO5F pentagonal pyramids that share corners with two MgO5 trigonal bipyramids, corners with three SiO5 trigonal bipyramids, and edges with three SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. The Mg–F bond length is 2.02 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 1.91–2.47 Å. The Mg–F bond length is 2.52 Å. There are eight 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 SiO5 trigonal bipyramid and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- and one F1- atom to form distorted SiO4F trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–2.05 Å. The Si–F bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO5 trigonal bipyramids, corners with two SiO4F trigonal bipyramids, an edgeedge with one MgO5F pentagonal pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, corners with two SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, corners with two MgO5 trigonal bipyramids, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.67–1.89 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5F pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.56–1.68 Å. The Si–F bond length is 1.70 Å. In the sixth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid and edges with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.84 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5F pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO5F pentagonal pyramid, corners with two SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.65–1.85 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2SiO4F by Materials Project

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 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.72 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.91 Å. There are one shorter (2.28 Å) and one longer (2.71 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. The Na–F bond length is 2.34 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. The Na–F bond length is 2.20 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.59 Å. The Ca–F bond length is 2.43 Å. In the second 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 2.25–2.73 Å. The Ca–F bond length is 2.32 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 2.20–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.67 Å. There are one shorter (2.24 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fifth 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 2.22–2.54 Å. The Ca–F bond length is 2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form CaO5F octahedra that share corners with four SiO3F tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. The Ca–F bond length is 2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.30–2.35 Å. The Ca–F bond length is 2.25 Å. In the eighth 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 2.22–2.43 Å. The Ca–F bond length is 2.68 Å. There are four 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 CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.62 Å) and one longer (1.64 Å) Si–O bond length. The Si–F bond length is 1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 3-coordinate geometry to one Na1+ and two Si4+ atoms. 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 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Ca2+ atoms to form OCa4 tetrahedra that share a cornercorner with one ONaCa4 trigonal bipyramid and a cornercorner with one ONaCa2Si trigonal pyramid. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to one Na1+ and four Ca2+ atoms to form distorted ONaCa4 trigonal bipyramids that share a cornercorner with one OCa4 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and corners with two equivalent FNa2Ca2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa4 tetrahedra and a cornercorner with one ONaCa4 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 4-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+, one Ca2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one 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 corners with two equivalent ONaCa4 trigonal bipyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2SiO4F by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi2AlSi4(O5F)2 by Materials Project

KLi2AlSi4(O5F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.01 Å. In the second K1+ site, K1+ is bonded to four O2- and two equivalent F1- atoms to form distorted KO4F2 octahedra that share corners with two equivalent SiO5F octahedra and edges with two equivalent SiO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.22 Å) and two longer (2.59 Å) K–O bond lengths. Both K–F bond lengths are 2.55 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.59–2.82 Å. The K–F bond length is 2.62 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. The Li–F bond length is 1.94 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to one O2- and two F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.88 Å) and one longer (2.02 Å) Li–F bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.95 Å) Li–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There is one shorter (1.90 Å) and one longer (1.95 Å) Al–O bond length. The Al–F bond length is 1.72 Å. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Al–O bond lengths are 1.71 Å. Both Al–F bond lengths are 2.24 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one SiO4F2 octahedra and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Si–O bond distances ranging from 1.70–1.82 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted edge-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.67–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4F2 octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.66–2.01 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form distorted corner-sharing SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.93 Å. The Si–F bond length is 1.72 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- and two F1- atoms to form SiO4F2 octahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.74–2.02 Å. There is one shorter (1.69 Å) and one longer (1.70 Å) Si–F bond length. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.71 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- and one F1- atom to form distorted SiO5F octahedra that share a cornercorner with one KO4F2 octahedra, an edgeedge with one KO4F2 octahedra, and an edgeedge with one SiO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.76–2.03 Å. The Si–F bond length is 1.77 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one O2- atom. The O–O bond length is 1.50 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, and two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Al3+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Li1+, and two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗