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DOE OSTI2020

Materials Data on Na13Ca7S12(ClO16)3 by Materials Project

Na13Ca7S12(O16Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.86 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.81 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. The Na–Cl bond length is 2.78 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.58–2.84 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.97 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.97 Å. In the thirteenth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.73 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. The Ca–Cl bond length is 2.79 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.76 Å. The Ca–Cl bond length is 2.80 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–Cl bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–Cl bond length is 2.80 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to two Na and one Ca atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Na and two Ca atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26(Ge3Au8)5 by Materials Project

Na26(Au8Ge3)5 is alpha-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are eleven inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to three Na, nine Au, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.06–3.56 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.36 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.35 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to two Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.46 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.38 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.06 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.21 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.27 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to nine Au and four Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.27 Å. There are two shorter (3.11 Å) and two longer (3.27 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, eight Au, and five Ge atoms. Both Na–Na bond lengths are 3.16 Å. There are four shorter (3.10 Å) and four longer (3.17 Å) Na–Au bond lengths. There are a spread of Na–Ge bond distances ranging from 3.10–3.18 Å. In the sixth Na site, Na is bonded in a 11-coordinate geometry to two Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.00 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.33 Å. There are one shorter (3.18 Å) and two longer (3.41 Å) Na–Ge bond lengths. In the seventh Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.31 Å. There are a spread of Na–Au bond distances ranging from 3.13–3.53 Å. There are one shorter (3.26 Å) and two longer (3.35 Å) Na–Ge bond lengths. In the eighth Na site, Na is bonded in a 5-coordinate geometry to one Na, nine Au, and two equivalent Ge atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.50 Å. Both Na–Ge bond lengths are 3.41 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to four Na, eight Au, and four Ge atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.49 Å. There are a spread of Na–Ge bond distances ranging from 3.25–3.58 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Na, seven Au, and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.28 Å. There are one shorter (3.27 Å) and two longer (3.37 Å) Na–Ge bond lengths. In the eleventh Na site, Na is bonded in a 7-coordinate geometry to seven Au and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. There are one shorter (3.36 Å) and two longer (3.37 Å) Na–Ge bond lengths. There are fourteen inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.87 Å. The Au–Ge bond length is 2.55 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.88 Å. The Au–Ge bond length is 2.56 Å. In the third Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.88 Å. The Au–Ge bond length is 2.53 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.90 Å. The Au–Ge bond length is 2.55 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.55 Å. In the sixth Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with two equivalent GeNa6Au6 cuboctahedra. In the seventh Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.82 Å) and two longer (2.89 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.61–2.96 Å. In the eighth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.09 Å. There are one shorter (2.59 Å) and one longer (2.82 Å) Au–Ge bond lengths. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.59–2.90 Å. In the tenth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.60–2.88 Å. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.55 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. The Au–Au bond length is 3.08 Å. There are one shorter (2.56 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two Ge atoms. The Au–Au bond length is 2.75 Å. There are one shorter (3.16 Å) and one longer (3.21 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to seven Na, four equivalent Au, and one Ge atom. The Au–Ge bond length is 2.49 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to six Na and six Au atoms. In the fifth Ge site, Ge is bonded to six Na and six Au atoms to form distorted GeNa6Au6 cuboctahedra that share a cornercorner with one AuAu12 cuboctahedra and an edgeedge with one GeNa6Au6 cuboctahedra. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to seven Na and five Au atoms. In the seventh Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.87 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl2O48F by Materials Project

Na13Ca7S12O48Cl2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. The Na–F bond length is 2.32 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. The Na–Cl bond length is 2.66 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. The Na–F bond length is 2.31 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.02 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the eighth Na site, Na is bonded to six O and one Cl atom to form distorted NaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. The Na–Cl bond length is 2.66 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.64 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. The Ca–Cl bond length is 2.66 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. The Ca–Cl bond length is 2.69 Å. In the fourth 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 2.35–2.91 Å. The Ca–F bond length is 2.17 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. The Ca–Cl bond length is 2.68 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. The Ca–Cl bond length is 2.70 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na27Ca3Al5(P2O7)12 by Materials Project

Na27Ca3Al5(P2O7)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.66 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the eleventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the fourteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the sixteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the eighteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the nineteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the twentieth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the twenty-first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the twenty-second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the twenty-third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. In the twenty-fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.58 Å. In the twenty-fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the twenty-sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.62 Å. In the twenty-seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.67 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two NaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl(O24F)2 by Materials Project

Na13Ca7S12Cl(O24F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. The Na–Cl bond length is 2.65 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. The Na–Cl bond length is 2.66 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.93 Å. In the ninth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.62 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–2.81 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. The Ca–F bond length is 2.37 Å. In the second Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–Cl bond length is 2.63 Å. In the fourth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. The Ca–F bond length is 2.36 Å. In the fifth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. The Ca–F bond length is 2.35 Å. In the sixth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. The Ca–F bond length is 2.36 Å. In the seventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–F bond length is 2.35 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-ninth O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with six ONa2CaS tetrahedra and edges with two ONa3S tetrahedra. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra. In the thirty-second O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zr11Si10(PO9)8 by Materials Project

Na20Zr11Si10(PO9)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.91 Å. In the third 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 2.19–2.74 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.82 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 Å. In the eighth Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.86 Å. In the eleventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.76 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the sixteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the eighteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.99 Å. In the nineteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the twentieth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two PO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.33 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the tenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.35 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded to four Na and one Si atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three Na and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Fe2P4HO17 by Materials Project

Na6Fe2P4HO17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the tenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. In the eleventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the twelfth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the eleventh O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the twelfth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Fe, and one P atom. In the thirty-first O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-second O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr12Si11P7O72 by Materials Project

Na17Zr12Si11P7O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.86 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.86 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.71 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.93 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.64 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.98 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the seventeenth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.30 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.28 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.30 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.26 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.28 Å. In the twelfth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In2Bi3 by Materials Project

Na3In2Bi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four In and five Bi atoms. There are two shorter (3.52 Å) and two longer (3.79 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.45 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.33–3.51 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.42–3.47 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.51 Å) and two longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.49 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.56 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.35–3.42 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.26–3.48 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.44 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.62 Å. There are a spread of Na–Bi bond distances ranging from 3.41–3.48 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.43 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.56 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.04–3.11 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.10 Å. In the third In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.06 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.16 Å. In the sixth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.29 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.08 Å. In the eighth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.27 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the fourth Bi site, Bi is bonded to five Na and two equivalent In atoms to form distorted face-sharing BiNa5In2 pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Sn12 by Materials Project

Na7Sn12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.22–3.74 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.79 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.24–3.66 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.22–3.58 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.20–3.58 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.20–3.61 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to seven Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.69 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.30–3.67 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.28–3.74 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.30–3.75 Å. In the eleventh Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.36–3.77 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.64 Å. In the thirteenth Na site, Na is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.74 Å. In the fourteenth Na site, Na is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.04–3.29 Å. There are twenty-four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Na and two Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Na and two Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.88–2.93 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.92 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.92–3.03 Å. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–3.01 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the eighth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the ninth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Sn–Sn bond lengths. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sn–Sn bond lengths. In the eleventh Sn site, Sn is bonded in a 1-coordinate geometry to three Na and four Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the twelfth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Sn–Sn bond lengths. In the thirteenth Sn site, Sn is bonded in a 2-coordinate geometry to four Na and four Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the fourteenth Sn site, Sn is bonded in a 10-coordinate geometry to seven Na and three Sn atoms. There are one shorter (2.98 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the fifteenth Sn site, Sn is bonded in a 2-coordinate geometry to five Na and three Sn atoms. There are one shorter (2.98 Å) and one longer (3.23 Å) Sn–Sn bond lengths. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–2.96 Å. In the seventeenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. In the eighteenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. In the nineteenth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the twentieth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. The Sn–Sn bond length is 3.03 Å. In the twenty-first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na and three Sn atoms. In the twenty-second Sn site, Sn is bonded in a 9-coordinate geometry to six Na and three Sn atoms. In the twenty-third Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. In the twenty-fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa10Al11Si13O48 by Materials Project

RbNa10Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.47 Å. There are ten inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.81 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.57 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.68 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.87 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.52 Å. In the ninth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.73 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.91 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 corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 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 are a spread of Al–O bond distances ranging from 1.71–1.78 Å. In the third 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 1.71–1.78 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 1.73–1.80 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the sixth 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 1.74–1.79 Å. In the seventh 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 1.73–1.81 Å. In the eighth 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 1.70–1.85 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 1.71–1.85 Å. In the tenth 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 1.72–1.86 Å. In the eleventh 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 1.71–1.86 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form 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 third 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 1.62–1.65 Å. In the fourth 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 1.62–1.66 Å. In the fifth 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 1.61–1.67 Å. In the sixth 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 1.62–1.66 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 1.61–1.66 Å. In the eighth 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 1.62–1.66 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 1.60–1.67 Å. In the tenth 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 (1.58 Å) and three longer (1.66 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the twelfth 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 1.59–1.67 Å. 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 1.60–1.67 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 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Al, and one Si atom. In the eighteenth O site, O is bonded in a linear geometry to two Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to two Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, 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 bent 120 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to two Na and two Al atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Na and two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Na, and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one Rb, two Na, and two Al atoms. In the thirty-sixth O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.50 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.77 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the second Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the thirteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the seventeenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and edges with two ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two Ti atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-fifth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with four ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twenty-sixth O site, O is bonded to two Na and three Ti atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Sn4Au13 by Materials Project

Na10Au13Sn4 is beta Uranium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four Na, nine Au, and three Sn atoms. There are a spread of Na–Na bond distances ranging from 3.24–3.58 Å. There are a spread of Na–Au bond distances ranging from 3.23–3.41 Å. There are a spread of Na–Sn bond distances ranging from 3.42–3.51 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, seven Au, and three Sn atoms. The Na–Na bond length is 3.11 Å. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. All Na–Sn bond lengths are 3.38 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and three Sn atoms. There are a spread of Na–Au bond distances ranging from 3.15–3.27 Å. There are one shorter (3.36 Å) and two longer (3.48 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 10-coordinate geometry to three Na, seven Au, and three Sn atoms. The Na–Na bond length is 3.32 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.35 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to nine Au and two equivalent Sn atoms. There are a spread of Na–Au bond distances ranging from 3.17–3.24 Å. Both Na–Sn bond lengths are 3.22 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to five Na, eight Au, and two equivalent Sn atoms. There are one shorter (2.99 Å) and two longer (3.42 Å) Na–Na bond lengths. There are four shorter (3.28 Å) and four longer (3.35 Å) Na–Au bond lengths. Both Na–Sn bond lengths are 3.37 Å. In the seventh Na site, Na is bonded in a 10-coordinate geometry to three Na, ten Au, and two equivalent Sn atoms. The Na–Na bond length is 3.20 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.43 Å. Both Na–Sn bond lengths are 3.56 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to one Na, four equivalent Au, and two equivalent Sn atoms. All Na–Au bond lengths are 3.08 Å. Both Na–Sn bond lengths are 3.22 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to three Na, four equivalent Au, and two equivalent Sn atoms. All Na–Au bond lengths are 3.04 Å. Both Na–Sn bond lengths are 3.19 Å. There are eight inequivalent Au sites. In the first Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with four equivalent SnNa7Au5 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.85–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Sn atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.24 Å. There are one shorter (2.73 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.70 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.69 Å. In the fifth Au site, Au is bonded to seven Na, three Au, and two Sn atoms to form distorted AuNa7Sn2Au3 cuboctahedra that share a cornercorner with one AuNa7Sn2Au3 cuboctahedra, corners with two equivalent SnNa7Au5 cuboctahedra, edges with three equivalent AuNa7Sn2Au3 cuboctahedra, faces with two equivalent AuNa7Sn2Au3 cuboctahedra, and faces with two equivalent SnNa7Au5 cuboctahedra. There are one shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.81 Å) and one longer (2.93 Å) Au–Sn bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.72 Å. In the seventh Au site, Au is bonded in a 6-coordinate geometry to three Na, five Au, and two equivalent Sn atoms. The Au–Au bond length is 2.77 Å. Both Au–Sn bond lengths are 3.09 Å. In the eighth Au site, Au is bonded in a 12-coordinate geometry to seven Na, three Au, and two Sn atoms. The Au–Au bond length is 3.06 Å. There are one shorter (2.73 Å) and one longer (2.80 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Na and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Na and six Au atoms. In the third Sn site, Sn is bonded to seven Na and five Au atoms to form distorted SnNa7Au5 cuboctahedra that share corners with five AuAu12 cuboctahedra, edges with two equivalent SnNa7Au5 cuboctahedra, and faces with four equivalent AuNa7Sn2Au3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16(WO3)19 by Materials Project

Na16(WO3)19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.82 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.81 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.83 Å. In the eighth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.83 Å. In the ninth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.84 Å. In the tenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. In the eleventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.82 Å. In the twelfth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.83 Å. In the thirteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.83 Å. In the fourteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.84 Å. In the fifteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.83 Å. In the sixteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. There are nineteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.98–2.02 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.04 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (2.02 Å) W–O bond length. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.96–2.04 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the third O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the fourth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the fifth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the sixth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the ninth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the tenth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the eleventh O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the twelfth O site, O is bonded to three Na and two W atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two W atoms. In the fifteenth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with six ONa3W2 square pyramids

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr7Sc5Si6(PO6)12 by Materials Project

Na17Sc5Zr7Si6(PO6)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.73 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.78 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.72 Å. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.69 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–3.00 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.78 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the ninth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.69 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.52 Å) and two longer (2.67 Å) Na–O bond lengths. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.78 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.77 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the fourteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.68 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.71 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. In the second Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.26 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.24 Å. There are seven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.88 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.82 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.50 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONa2Ti3 trigonal bipyramid. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with three ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the eighth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the tenth O site, O is bonded to two Na and three Ti atoms to form ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with three ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the twelfth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the sixteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the seventeenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with four ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two Ti atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twenty-second O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share edges with four ONa2Ti3 trigonal bipyramids and an edgeedge with one ONaTi3 trigon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12(O16F)3 by Materials Project

Na13Ca7S12(O16F)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.94 Å. In the third Na site, Na is bonded to six O and one F atom to form distorted NaO6F pentagonal bipyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.71 Å. The Na–F bond length is 2.51 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.61 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.98 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.97 Å. In the eighth Na site, Na is bonded to six O and one F atom to form distorted NaO6F pentagonal bipyramids that share corners with five CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. The Na–F bond length is 2.55 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two equivalent CaO6F pentagonal bipyramids, corners with three NaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.56 Å. The Ca–F bond length is 2.24 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.44–2.62 Å. The Ca–F bond length is 2.25 Å. In the third Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with four NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.58 Å. The Ca–F bond length is 2.34 Å. In the fourth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with four NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.57 Å. The Ca–F bond length is 2.33 Å. In the fifth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three NaO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.44–2.66 Å. The Ca–F bond length is 2.24 Å. In the sixth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with three NaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.58 Å. The Ca–F bond length is 2.24 Å. In the seventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with four NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.60 Å. The Ca–F bond length is 2.34 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one NaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two equivalent NaO6F pentagonal bipyramids, and a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6F pentagonal bipyramid, a cornercorner with one CaO6F pentagonal bipyramid, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6F pentagonal bipyramid, a cornercorner with one CaO6F pentagonal bipyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6F pentagonal bipyramid, corners with two equivalent CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6F pentagonal bipyramid, corners with two equivalent CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6F pentagonal bipyramids, corners with two CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the sixth O site, O is bonded to two equivalent Na, one Ca, and one S atom to form distorted corner-sharing ONa2CaS tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the fourteenth O site, O is bonded to three Na and one S atom to form distorted corner-sharing ONa3S tetrahedra. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded to two equivalent Na, one Ca, and one S atom to form distorted corner-sharing ONa2CaS tetrahedra. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-ninth O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with six ONa2CaS tetrahedra and edges with two ONa3S tetrahedra. In the thirtieth O site, O is bonded to two equivalent Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with six ONa3S tetrahedra and edges with two ONa2CaS tetrahedra. In the thirty-first O site, O is bonded to two equivalent Na, one Ca, and one S atom to form distorted ONa2CaS tetrahe

36 MATERIALS SCIENCE↗