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DOE OSTI2020

Materials Data on Ca19Mg(AsO4)14 by Materials Project

Ca19Mg(AsO4)14 is Esseneite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven 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 2.30–2.63 Å. In the second 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 2.31–2.61 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.90 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.01 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.98 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six AsO4 tetrahedra. There are three shorter (2.28 Å) and three longer (2.30 Å) Ca–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. There are six inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the fifth As site, As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. In the sixth As site, As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one As atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one As atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom. In the ninth O site, O is bonded in a single-bond geometry to one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to three Ca and one As atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one As atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3Ca7Ti2(Si6O19)2 by Materials Project

KLi3Ca7Ti2(Si6O19)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.12–3.25 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.48 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 six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. There are twelve 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 CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth 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, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the eighteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-first O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the thirtieth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the thirty-eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2F by Materials Project

Ca2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Ca2F sheets oriented in the (1, 0, 0) direction. In two of the Ca2F sheets, there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a trigonal non-coplanar geometry to three F atoms. All Ca–F bond lengths are 2.36 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.41 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.36 Å. In the fifth Ca site, Ca is bonded in a single-bond geometry to one F atom. The Ca–F bond length is 2.36 Å. In the sixth Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the third F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In two of the Ca2F sheets, there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. Both Ca–F bond lengths are 2.36 Å. In the second Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Fe3Co5O24 by Materials Project

Sr4Ca4Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.81 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.80 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.81 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.80 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.79–2.09 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.80–2.04 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.79–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the third O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a 6-coordinate geometry to two Sr, two Ca, and two Co atoms. In the fifth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a 6-coordinate geometry to two Sr, two Ca, and two Co atoms. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the eleventh O site, O is bonded to one Sr, three Ca, and two Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with two equivalent OSrCa3Co2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fifteenth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with two equivalent OSr3CaCo2 octahedra, edges with two equivalent OSrCa3Fe2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the twenty-first O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Be4P4O17F3 by Materials Project

Ca4Be4P4O17F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. The Ca–F bond length is 2.51 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. There are one shorter (2.43 Å) and one longer (2.54 Å) Ca–F bond lengths. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. There are one shorter (2.42 Å) and one longer (2.54 Å) Ca–F bond lengths. There are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. In the third Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. In the fourth Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Ca and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ca and one Be atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ca and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(CdGa2)2 by Materials Project

Ca3(CdGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Cd and eight Ga atoms. There are a spread of Ca–Cd bond distances ranging from 3.29–3.48 Å. There are a spread of Ca–Ga bond distances ranging from 3.16–3.46 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three Cd and nine Ga atoms. There are one shorter (3.32 Å) and two longer (3.45 Å) Ca–Cd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.16–3.46 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to five Cd and seven Ga atoms. There are a spread of Ca–Cd bond distances ranging from 3.29–3.47 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.52 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cd and six Ga atoms. There are a spread of Ca–Cd bond distances ranging from 3.23–3.48 Å. There are a spread of Ca–Ga bond distances ranging from 3.17–3.53 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Cd and nine Ga atoms. There are one shorter (3.21 Å) and two longer (3.26 Å) Ca–Cd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.17–3.53 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Cd and nine Ga atoms. There are one shorter (3.21 Å) and two longer (3.26 Å) Ca–Cd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.16–3.52 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. Both Cd–Cd bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.90 Å) Cd–Ga bond lengths. In the second Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Cd–Ga bond distances ranging from 2.77–2.95 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Cd–Ga bond distances ranging from 2.79–2.92 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Cd–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. There are one shorter (2.66 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. Both Ga–Ga bond lengths are 2.77 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two Cd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.73 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two Cd, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(InGa2)2 by Materials Project

Ca3(InGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six In and six Ga atoms. There are three shorter (3.14 Å) and three longer (3.63 Å) Ca–In bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.08–3.44 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. There are two shorter (3.17 Å) and one longer (3.18 Å) Ca–In bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.09–3.62 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Ca–In bond lengths are 3.17 Å. There are a spread of Ca–Ga bond distances ranging from 3.09–3.61 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six In and six Ga atoms. There are a spread of Ca–In bond distances ranging from 3.13–3.63 Å. There are three shorter (3.08 Å) and three longer (3.43 Å) Ca–Ga bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Ca–In bond lengths are 3.50 Å. There are a spread of Ca–Ga bond distances ranging from 3.08–3.47 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. There are one shorter (3.49 Å) and two longer (3.50 Å) Ca–In bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.08–3.48 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. There are one shorter (2.82 Å) and two longer (2.83 Å) In–In bond lengths. The In–Ga bond length is 3.08 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are three shorter (2.80 Å) and one longer (3.16 Å) In–Ga bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are three shorter (2.80 Å) and one longer (3.15 Å) In–Ga bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. The In–Ga bond length is 3.07 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. The Ga–Ga bond length is 3.00 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. The Ga–Ga bond length is 3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms.

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 Ca11(Cd9Au2)2 by Materials Project

Ca11(Au2Cd9)2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to three Au and four Cd atoms. There are one shorter (3.11 Å) and two longer (3.25 Å) Ca–Au bond lengths. There are two shorter (3.25 Å) and two longer (3.75 Å) Ca–Cd bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three Au and four Cd atoms. There are two shorter (3.13 Å) and one longer (3.25 Å) Ca–Au bond lengths. There are two shorter (3.32 Å) and two longer (3.76 Å) Ca–Cd bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.45–3.61 Å. In the fourth Ca site, Ca is bonded in a distorted single-bond geometry to one Au and four Cd atoms. The Ca–Au bond length is 3.02 Å. There are two shorter (3.50 Å) and two longer (3.59 Å) Ca–Cd bond lengths. In the fifth Ca site, Ca is bonded in a distorted single-bond geometry to one Au and four Cd atoms. The Ca–Au bond length is 3.03 Å. There are two shorter (3.50 Å) and two longer (3.60 Å) Ca–Cd bond lengths. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to two Au and three Cd atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Ca–Au bond lengths. There are two shorter (3.26 Å) and one longer (3.63 Å) Ca–Cd bond lengths. In the seventh Ca site, Ca is bonded in a 2-coordinate geometry to three Au and eight Cd atoms. There are two shorter (3.16 Å) and one longer (3.31 Å) Ca–Au bond lengths. There are a spread of Ca–Cd bond distances ranging from 3.34–3.68 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 2.92 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 2.92 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Au–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Ca and five Cd atoms to form a mixture of face, edge, and corner-sharing CdCa7Cd5 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.09 Å. In the second Cd site, Cd is bonded to seven Ca and five Cd atoms to form a mixture of face, edge, and corner-sharing CdCa7Cd5 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.12 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to two Ca, two Au, and one Cd atom. In the fourth Cd site, Cd is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. All Cd–Cd bond lengths are 2.99 Å. In the fifth Cd site, Cd is bonded in a distorted single-bond geometry to two Ca, one Au, and two Cd atoms. In the sixth Cd site, Cd is bonded in a 1-coordinate geometry to one Ca, one Au, and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Al6(SiO5)6 by Materials Project

SrCa2Al6(SiO5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.59 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. 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 corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. There is one shorter (1.97 Å) and one longer (1.98 Å) O–Al bond length. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. Both O–Al bond lengths are 2.00 Å. The O–Si bond length is 1.66 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. The O–Si bond length is 1.65 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.88 Å. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.87 Å. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the twenty-ninth O site, O is bonded in a water-like geometry to two Al atoms. In the thirtieth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-first O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-second O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.89 Å. In the thirty-third O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.90 Å. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-second O site, O is bonded in a single-bond geometry to one Sr atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.86 Å. The O–Si bond length is 1.63 Å. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the forty-ninth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fiftieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.87 Å. In the fifty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

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 CaMnFeO5 by Materials Project

CaMnFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.91 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Fe–O bond distances ranging from 1.83–1.88 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Mg4V3AsO20 by Materials Project

Ca4Mg4V3AsO20 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AsO4 tetrahedra, corners with three VO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AsO4 tetrahedra, corners with three VO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AsO4 tetrahedra, corners with three VO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AsO4 tetrahedra, corners with three VO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one V atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one V atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one V atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one V atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one V atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Mg atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Mg atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Mg atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Mg atoms. In the thirteenth O site, O is bonded to one Ca, two Mg, and one As atom to form distorted corner-sharing OCaMg2As trigonal pyramids. In the fourteenth O site, O is bonded to one Ca, two Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the fifteenth O site, O is bonded to one Ca, two Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the sixteenth O site, O is bonded to one Ca, two Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one As atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one V atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one V atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one V atom.

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 Ca4Si3(BO4)5 by Materials Project

Ca4Si3(BO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. 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 corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to two Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Ca, one B, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(Si3O11)2 by Materials Project

Ca5(Si3O11)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 2.34–2.94 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with four SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.85 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 2.40–2.67 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.65 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-two 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 in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a linear geometry to two Si atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-second O site, O is bonded in a water-like geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Be5Al3(Si9O28)2 by Materials Project

Ca8Be5Al3(Si9O28)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. 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 2.36–2.66 Å. In the second 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 2.34–2.70 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 2.35–2.71 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 2.34–2.70 Å. There are three inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Be–O bond length. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.70 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.72 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are eleven 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 BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two Si atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to two Ca and one Si atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two Ca and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ca, one Be, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3UH16C3SO25F by Materials Project

(NaCa3UC3H10SO21F)2(H2O)6O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one oxygen molecule; six water molecules; and two NaCa3UC3H10SO21F sheets oriented in the (0, 0, 1) direction. In each NaCa3UC3H10SO21F sheet, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. The Ca–F bond length is 2.32 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. The Ca–F bond length is 2.34 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. The Ca–F bond length is 2.34 Å. U is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. F is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗