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DOE OSTI2020

Materials Data on Na5H29(IO12)2 by Materials Project

Na5H29(O12I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5H29(O12I)2 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one H and three O atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a linear geometry to two equivalent Na and two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth 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 fifth 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 sixth 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 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 two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth 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 thirteenth 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 fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent I atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca18Fe(PO4)14 by Materials Project

Na3Ca18Fe(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.47 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are eighteen 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 2.32–2.77 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 2.35–2.86 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 2.32–2.77 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 2.42–2.71 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the sixth 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 2.34–2.55 Å. In the seventh 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 2.37–2.54 Å. In the eighth 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 2.37–2.55 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the tenth 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 2.36–2.83 Å. In the eleventh 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 2.37–2.84 Å. In the twelfth 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 2.38–2.88 Å. In the thirteenth 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 2.35–2.67 Å. In the fourteenth 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 2.35–2.70 Å. In the fifteenth 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 2.37–2.70 Å. In the sixteenth 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 2.40–2.65 Å. In the seventeenth 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 2.39–2.66 Å. In the eighteenth 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 2.39–2.67 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are fourteen inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fourteenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded to one Na, two Ca, and one P atom to form distorted ONaCa2P tetrahedra that share a cornercorner with one OCa3P tetrahedra and a cornercorner with one ONaCa2P trigonal pyramid. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P tetrahedra. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the forty-seventh O site, O is bonded to one Na, two Ca, and one P atom to form distorted corner-sharing ONaCa2P trigonal pyramids. In the forty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the forty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fiftieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the fifty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AsSO15 by Materials Project

Na3AsSO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.86 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. As is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (1.67 Å) As–O bond length. S is bonded in a single-bond geometry to one O atom. The S–O bond length is 1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(WO3)19 by Materials Project

Na8(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.76 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.80 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.05 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) W–O bond length. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.95 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner and edge-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the nineteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ca5(Si6O17)2 by Materials Project

K2Na4Ca5(Si6O17)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.41 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.43–2.79 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.92 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.67 Å) Na–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.50 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 2.19–2.71 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. There are eight 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 CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth 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. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si 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 bent 150 degrees geometry to one K and two Si atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ca, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Na, and one Si atom. In the seventeenth O site, O is bonded to two Na, one Ca, and one Si atom to form distorted ONa2CaSi tetrahedra that share corners with two equivalent ONa2CaSi tetrahedra and a cornercorner with one ONaCa3 trigonal pyramid. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Na and three Ca atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Na and two equivalent Ca atoms. In the twenty-first O site, O is bonded to one Na and three Ca atoms to form distorted corner-sharing ONaCa3 trigonal pyramids. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Na, two equivalent Ca, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.74 Å. In the third Na site, Na is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.70 Å) and one longer (2.71 Å) Na–Cl bond lengths. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.67–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ScSiO5 by Materials Project

Na2ScSiO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.79 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom. In the second O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the seventh O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca4TiSi4(O8F)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Al3Si3O14 by Materials Project

Na3Al3Si3O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.90 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.67 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 are a spread of Al–O bond distances ranging from 1.76–1.78 Å. 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 are a spread of Al–O bond distances ranging from 1.75–1.79 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 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 SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li(MoO7)2 by Materials Project

Na3Li(MoO7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6ZnSn2 by Materials Project

Na6ZnSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to two equivalent Na and three equivalent Sn atoms. There are one shorter (3.28 Å) and one longer (3.49 Å) Na–Na bond lengths. There are one shorter (3.26 Å) and two longer (3.30 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 1-coordinate geometry to one Na and four equivalent Sn atoms. The Na–Na bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.18–3.74 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to five Na, three equivalent Zn, and three equivalent Sn atoms. Both Na–Na bond lengths are 3.22 Å. There are one shorter (3.13 Å) and two longer (3.47 Å) Na–Zn bond lengths. There are two shorter (3.34 Å) and one longer (3.55 Å) Na–Sn bond lengths. Zn is bonded in a 4-coordinate geometry to six equivalent Na and two equivalent Sn atoms. Both Zn–Sn bond lengths are 2.61 Å. Sn is bonded in a 11-coordinate geometry to ten Na and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na7CaN6 by Materials Project

Na7Ba14CaN6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. The Na–Na bond length is 3.61 Å. There are three shorter (4.03 Å) and three longer (4.19 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na and eight Ba atoms. Both Na–Na bond lengths are 3.77 Å. There are a spread of Na–Ba bond distances ranging from 4.17–4.52 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to five Na and three equivalent Ba atoms. The Na–Na bond length is 3.58 Å. All Na–Ba bond lengths are 4.32 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.57 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3VH11IO13 by Materials Project

Na3VH11O11IO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Na3VH11O11I sheet oriented in the (0, 1, 0) direction. In the Na3VH11O11I sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.82 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to four H and three O atoms. There are a spread of Na–H bond distances ranging from 2.14–2.39 Å. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. V is bonded in a 3-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.46 Å. There are eleven 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 1.00 Å. In the second H site, H is bonded in a water-like geometry to one Na and one H atom. The H–H bond length is 0.77 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 H atom. In the fifth 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 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 0.97 Å. In the eighth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a 3-coordinate geometry to two equivalent Na and one H atom. The H–H bond length is 0.77 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.99 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V, one H, and one I atom. The O–I bond length is 2.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the eighth O site, O is bonded in a water-like geometry to one V and two H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 2.06 Å. I is bonded in a 5-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te2H28RuO30 by Materials Project

Na6RuH28Te2O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Ru is bonded to six O atoms to form RuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.76–2.05 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second 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 third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth 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 fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six O atoms to form TeO6 octahedra that share an edgeedge with one RuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the second O site, O is bonded in a water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ru atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ru, one H, and one Te atom. In the seventh O site, O is bonded to one Ru, two H, and one Te atom to form distorted corner-sharing OTeH2Ru tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two H and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three H and one Te atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms.

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 Na3VIO13 by Materials Project

Na3VO13I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one IO6 octahedra and an edgeedge with one IO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.48 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.31 Å. In the fifth O site, O is bonded in a see-saw-like geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one V atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one V atom. In the eighth O site, O is bonded to two Na, one V, and one I atom to form distorted edge-sharing ONa2VI trigonal pyramids. The O–I bond length is 1.98 Å. In the ninth O site, O is bonded in a trigonal planar geometry to one Na, one V, and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded to one Na, two equivalent V, and one I atom to form distorted edge-sharing ONaV2I trigonal pyramids. The O–I bond length is 1.88 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a water-like geometry to one Na and one O atom. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and an edgeedge with one NaO6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3Al12H24(SO7)8 by Materials Project

KNa3Al12H24(SO7)8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are six shorter (2.88 Å) and six longer (2.92 Å) K–O bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.86–2.90 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.87–2.90 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Na–O bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, a faceface with one KO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, a faceface with one KO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are six 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 0.98 Å. In the second 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 third 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 fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with two equivalent NaO12 cuboctahedra, and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO12 cuboctahedra, corners with two equivalent KO12 cuboctahedra, and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Al, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one S atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V(MoO7)3 by Materials Project

Na3V(MoO7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.54 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. V is bonded in a tetrahedral geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.74–2.40 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.45 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Na, one V, and two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one V and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.22 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.33 Å) O–O bond length. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na and one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗