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DOE OSTI2020

Materials Data on Na2CaPO4F by Materials Project

Na2CaPO4F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one CaO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CaO4F2 octahedra, an edgeedge with one CaO5F2 pentagonal bipyramid, a faceface with one NaO4F2 octahedra, and a faceface with one CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. There are one shorter (2.45 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are one shorter (2.38 Å) and one longer (2.42 Å) Na–F bond lengths. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, corners with three equivalent CaO5F2 pentagonal bipyramids, corners with four PO4 tetrahedra, and faces with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are one shorter (2.35 Å) and one longer (2.48 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- and two F1- atoms to form distorted CaO5F2 pentagonal bipyramids that share corners with four CaO4F2 octahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. There are one shorter (2.33 Å) and one longer (2.60 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, a cornercorner with one CaO5F2 pentagonal bipyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.33 Å) and three longer (2.34 Å) Ca–O bond lengths. There are one shorter (2.32 Å) and one longer (2.38 Å) Ca–F bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.35 Å) and one longer (2.37 Å) Ca–O bond lengths. There are one shorter (2.34 Å) and one longer (2.35 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) Ca–F bond lengths. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO4F2 octahedra, corners with four equivalent NaO4F2 octahedra, and an edgeedge with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO4F2 octahedra and a cornercorner with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4F2 octahedra and corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4F2 octahedra, corners with two CaO4F2 octahedra, and corners with two equivalent CaO5F2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–57°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. In the second O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 12–63°. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form distorted FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. In the second F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the third F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fourth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fifth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5AlP2(O4F)2 by Materials Project

Na5Al(PO4)2F2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with three equivalent AlO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. All Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Na–O bond lengths are 2.38 Å. All Na–F bond lengths are 2.36 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. The Na–F bond length is 2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent AlO4F2 octahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. Both Na–F bond lengths are 2.47 Å. In the fifth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.47 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent NaO3F3 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with five NaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li(PO4)2 by Materials Project

Na5Li(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 101°. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent PO4 tetrahedra, and a faceface with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with two LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–71°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two LiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two LiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and corners with two LiO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two Li1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sn3Au by Materials Project

Na2AuSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to two equivalent Au and eight equivalent Sn atoms. Both Na–Au bond lengths are 3.19 Å. There are four shorter (3.44 Å) and four longer (3.46 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.28 Å) and six longer (3.71 Å) Na–Sn bond lengths. Au is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent Sn atoms. All Au–Sn bond lengths are 2.76 Å. Sn is bonded in a 1-coordinate geometry to six Na, one Au, and three equivalent Sn atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa5(WN3)2 by Materials Project

RbNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.93 Å) and one longer (3.17 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.23 Å. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.80 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.40–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.85 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.49 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.69 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.77 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–3.08 Å. In the tenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.82 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to one Rb1+, three Na1+, and one W6+ atom. In the sixth N3- site, N3- is bonded to one Rb1+, three Na1+, and two W6+ atoms to form distorted edge-sharing NRbNa3W2 octahedra. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the tenth N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa5(WN3)2 by Materials Project

CsNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.13–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (3.06 Å) and one longer (3.27 Å) Cs–N bond lengths. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.55–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–3.12 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.74 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–2.55 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.82 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.94 Å. In the tenth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.47–2.51 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10EuSn12 by Materials Project

Na10EuSn12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to one Eu and nine equivalent Sn atoms. The Na–Eu bond length is 3.81 Å. There are three shorter (3.42 Å) and six longer (3.57 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to four equivalent Sn atoms to form corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.23 Å. Eu is bonded in a 12-coordinate geometry to four equivalent Na and twelve equivalent Sn atoms. All Eu–Sn bond lengths are 3.48 Å. Sn is bonded in a 9-coordinate geometry to five Na, one Eu, and three equivalent Sn atoms. There are one shorter (2.91 Å) and two longer (3.01 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO5 by Materials Project

Na2CO5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na2CO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. In the second Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.23 Å) and one longer (2.31 Å) Na–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.58 Å. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.68 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.43 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.60 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.29 Å. There are a spread of Na–O bond distances ranging from 2.23–2.45 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share a cornercorner with one SiHO3 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.77–1.91 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.89 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlHO5 octahedra, a cornercorner with one AlHO3 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, a cornercorner with one SiHO4 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.72–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to one H1+ and three O2- atoms to form distorted AlHO3 tetrahedra that share a cornercorner with one AlHO5 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. The Al–H bond length is 1.59 Å. There are a spread of Al–O bond distances ranging from 1.75–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to one H1+ and five O2- atoms to form distorted AlHO5 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The Al–H bond length is 2.04 Å. There are a spread of Al–O bond distances ranging from 1.77–2.09 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–2.14 Å. In the eighth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one AlHO5 octahedra. There are a spread of Al–O bond distances ranging from 1.77–1.93 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. The Si–H bond length is 1.49 Å. There is one shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to one H1+ and four O2- atoms to form SiHO4 trigonal bipyramids that share a cornercorner with one AlO4 trigonal pyramid. The Si–H bond length is 1.50 Å. There are a spread of Si–O bond distances ranging from 1.73–1.80 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share a cornercorner with one AlHO5 octahedra, a cornercorner with one AlHO3 tetrahedra, a cornercorner with one SiHO4 trigonal bipyramid, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.56–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to one H1+ and four O2- atoms to form distorted SiHO4 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra and corners with two SiO4 tetrahedra. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.70–1.81 Å. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.69 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.46 Å) and one longer (1.49 Å) Si–H bond length. The Si–O bond length is 1.67 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlO4 trigonal pyramid. The Si–H bond length is 1.49 Å. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlHO5 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and a cornercorner with one SiHO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.74 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.51 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Si4+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the twenty-seventh O2- site, O2- is bonded in a 2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa5LiCo5F18 by Materials Project

Na5LiBaCo5F18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are one shorter (2.28 Å) and three longer (2.30 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.32 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.86 Å. In the fifth Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with eight CoF6 octahedra. There are a spread of Na–F bond distances ranging from 2.73–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.32 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.34 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.76 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.85 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.87 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Li–F bond distances ranging from 2.10–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Li–F bond distances ranging from 2.10–2.15 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent LiF6 octahedra and faces with six CoF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.79–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent LiF6 octahedra and faces with six CoF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.79–2.83 Å. There are ten inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent NaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Co–F bond distances ranging from 2.02–2.09 Å. In the third Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two LiF6 octahedra, corners with four CoF6 octahedra, and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Co–F bond distances ranging from 2.01–2.10 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four CoF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.02–2.08 Å. In the fifth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Co–F bond distances ranging from 2.03–2.09 Å. In the sixth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Co–F bond distances ranging from 2.03–2.10 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six CoF6 octahedra and faces with two equivalent NaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–F bond distances ranging from 2.05–2.07 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five CoF6 octahedra, a faceface with one NaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.04–2.09 Å. In the ninth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two LiF6 octahedra, corners with four CoF6 octahedra, and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.00–2.08 Å. In the tenth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four CoF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Co–F bond distances ranging from 2.02–2.09 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the ninth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Co2+ atoms. In the thirteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Co2+ atoms. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the sixteenth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the seventeenth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the eighteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the nineteenth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Co2+ atoms. In the twenty-first F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-second F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-third F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+ and two Co2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the twenty-eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Co2+ atoms. In the thirtieth F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two Co2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Ba2+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na5Al7Si5O24 by Materials Project

K2Na5Al7Si5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.46–2.80 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.48 Å) and one longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.71 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.62 Å. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.37 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.35 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.95 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.35 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.86 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- 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 fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Na1+, and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7AlH2C4(O3F)4 by Materials Project

Na7AlC4H2(O3F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 74°. There are two shorter (2.37 Å) and two longer (2.51 Å) Na–O bond lengths. Both Na–F bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.40 Å) and two longer (2.44 Å) Na–O bond lengths. Both Na–F bond lengths are 2.24 Å. In the third Na1+ site, Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with four NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 70–77°. Both Na–O bond lengths are 2.30 Å. There are two shorter (2.38 Å) and two longer (2.43 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form NaO5F octahedra that share a cornercorner with one AlO2F4 octahedra, corners with two NaO4F2 octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 45–77°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. The Na–F bond length is 2.26 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one AlO2F4 octahedra, corners with two NaO4F2 octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.21 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with four NaO5F octahedra and edges with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. Both Al–O bond lengths are 1.97 Å. All Al–F bond lengths are 1.84 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb9Na2Al11Si13O48 by Materials Project

Rb9Na2Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.21 Å. In the third Rb site, Rb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.36 Å. In the fourth Rb site, Rb is bonded to five O atoms to form distorted RbO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.26 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.16 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.63–3.30 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.30 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two O atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.52 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.38 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.78 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth 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 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 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 thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-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 120 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 distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. 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 bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the eleventh O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb 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 bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. 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 linear geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb, one Na, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Rb and two Al atoms. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-third O site, O is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H6PtC4N4O3 by Materials Project

Na2PtC4N4H6O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two O2- atoms to form edge-sharing NaN4O2 octahedra. There are a spread of Na–N bond distances ranging from 2.50–2.61 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.47 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. In the third Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.63 Å) Na–N bond lengths. Both Na–O bond lengths are 2.40 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.43 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four C2+ atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Pt–C bond length. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the seventh C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the eighth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to one Na1+ and one C2+ atom. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca29ZrSi16(O7F2)8 by Materials Project

Na2Ca29ZrSi16(O7F2)8 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 three O and three F atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are a spread of Na–F bond distances ranging from 2.28–2.57 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. There are a spread of Na–F bond distances ranging from 2.39–2.64 Å. There are twenty-nine inequivalent Ca sites. In the first 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 2.33–2.66 Å. The Ca–F bond length is 2.44 Å. In the second 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 2.27–2.68 Å. The Ca–F bond length is 2.30 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.25–2.74 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.35 Å) and one longer (2.66 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.37 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.32 Å) and one longer (2.39 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.23–2.27 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to one Si, six O, and one F atom. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–O bond distances ranging from 2.39–3.10 Å. The Ca–F bond length is 2.85 Å. In the eighth 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 2.31–2.62 Å. The Ca–F bond length is 2.45 Å. In the ninth Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. The Ca–F bond length is 2.22 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are one shorter (2.40 Å) and one longer (2.67 Å) Ca–F bond lengths. In the eleventh 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 2.36–2.63 Å. The Ca–F bond length is 2.31 Å. In the twelfth 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 2.34–2.56 Å. The Ca–F bond length is 2.30 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.66 Å. There are one shorter (2.29 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fourteenth Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are two shorter (2.35 Å) and one longer (2.50 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.84 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.21 Å) and one longer (2.34 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.13–2.28 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to one Si, four O, and two F atoms. The Ca–Si bond length is 2.87 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.71 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Ca–F bond lengths. In the seventeenth 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 2.36–2.71 Å. The Ca–F bond length is 2.63 Å. In the eighteenth 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 2.31–2.85 Å. The Ca–F bond length is 2.17 Å. In the nineteenth Ca site, Ca is bonded to three O and three F atoms to form distorted CaO3F3 pentagonal pyramids that share corners with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. There are one shorter (2.39 Å) and one longer (2.40 Å) Ca–F bond lengths. In the twenty-first Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. The Ca–F bond length is 2.44 Å. In the twenty-second Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.20–2.51 Å. The Ca–F bond length is 2.38 Å. In the twenty-third Ca site, Ca is bonded in a 7-coordinate geometry to one Si, five O, and one F atom. The Ca–Si bond length is 2.86 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. The Ca–F bond length is 2.75 Å. In the twenty-fourth Ca site, Ca is bonded in a 4-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.11 Å. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–F bond lengths. In the twenty-fifth Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.30–2.58 Å. The Ca–F bond length is 2.22 Å. In the twenty-sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.36 Å) and one longer (2.52 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.27–2.30 Å. In the twenty-seventh Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.60 Å. In the twenty-eighth 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 2.41–2.72 Å. The Ca–F bond length is 2.26 Å. In the twenty-ninth 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 2.31–3.03 Å. The Ca–F bond length is 2.42 Å. Zr is bonded to six O and one F atom to form distorted ZrO6F pentagonal bipyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.26 Å. The Zr–F bond length is 2.18 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one ZrO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 1.63–1.74 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. 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 a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.78 Å. In the eleventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.83 Å. In the twelfth 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 1.63–1.71 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to two O and one F atom. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. The Si–F bond length is 1.88 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifteenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the sixteenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to 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 5-coordinate geometry to four Ca and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one Si, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh 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 OCa3O tetrahedra, a cornercorner with one FCa4 tetrahedra, an edgeedge with one ONaCaZrSi tetrahedra, and edges with two FNaCa3 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with three FNaCa3 tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. 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 bent 150 degrees geometry to two Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNiP2HO7 by Materials Project

NaNiP2HO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.19 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.17 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.25 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.21 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.21 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.23 Å) H–O bond length. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NiH6C4N4O3 by Materials Project

NiNa2C4N4H6O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four nickel molecules and one Na2C4N4H6O3 sheet oriented in the (1, 0, 0) direction. In the Na2C4N4H6O3 sheet, there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.45 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.47 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the third Na1+ site, Na1+ is bonded to four N3- and two O2- atoms to form edge-sharing NaN4O2 octahedra. There are a spread of Na–N bond distances ranging from 2.47–2.58 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Na–N bond lengths. Both Na–O bond lengths are 2.41 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.47 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.38 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°.

36 MATERIALS SCIENCE↗