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Materials Data on Ca18Eu2P12(SO16)3 by Materials Project

Ca18Eu2P12(SO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.95 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.51 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 2.40–2.82 Å. In the third 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 2.37–2.75 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.99 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the ninth 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 2.41–2.81 Å. In the tenth 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 2.40–2.83 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.01 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to one S and five O atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. Both Ca–S bond lengths are 3.02 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. In the seventeenth 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 2.41–2.78 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to two S and six O atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.39–3.17 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to two S and six O atoms. Both Eu–S bond lengths are 2.92 Å. There are a spread of Eu–O bond distances ranging from 2.40–3.17 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. In the second S site, S is bonded in an octahedral geometry to six Ca atoms. In the third S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16Zr9Ta7N7O41 by Materials Project

Ca16Zr9Ta7N7O41 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.50 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.49 Å. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.37 Å. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.80 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.89 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.65 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.39 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form corner-sharing ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. The Zr–N bond length is 2.06 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Zr–N bond length is 2.04 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are one shorter (2.09 Å) and one longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are one shorter (2.06 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.19 Å. In the eighth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrN2O4 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. The Zr–N bond length is 2.01 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. The Zr–N bond length is 2.00 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.21 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.00–2.32 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 2.00–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 2.03 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.15 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourth N3- site, N3- is bonded to two Ca2+ and two Zr4+ atoms to form distorted NCa2Zr2 tetrahedra that share corners with four OCa2Zr2 tetrahedra. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2ZrTa tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twentieth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2Al6(Si3O10)3 by Materials Project

SrMg2Al6Si9O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.32 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.15–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.35 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the fifth Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.70–1.76 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.68–1.79 Å. There are eighteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.58–1.65 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr22Nb10O47 by Materials Project

Sr22Nb10O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent NbO5 trigonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Sr–O bond distances ranging from 2.39–2.77 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.13 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.84 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.04 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Sr–O bond distances ranging from 2.38–2.51 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.17 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Sr–O bond distances ranging from 2.40–2.70 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.24 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.02 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.08 Å. In the nineteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Sr–O bond distances ranging from 2.38–2.55 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. In the twenty-first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, a cornercorner with one SrO6 octahedra, corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 trigonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, edges with two equivalent NbO5 trigonal bipyramids, a faceface with one NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.86 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and edges with two equivalent SrO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–71°. There are a spread of Nb–O bond distances ranging from 1.88–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.98–2.11 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.58 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.35 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Nb–O bond distances ranging from 1.89–2.10 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.48 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are forty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the forty-first O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Ti16O35 by Materials Project

Y16Ti16O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to five O atoms to form a mixture of corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.38 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.52 Å. In the third Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.18–2.36 Å. In the fourth Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.19–2.37 Å. In the fifth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.53 Å. In the sixth Y site, Y is bonded to five O atoms to form distorted corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the seventh Y site, Y is bonded in a trigonal planar geometry to three O atoms. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. In the eighth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.22–2.36 Å. In the ninth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the tenth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the eleventh Y site, Y is bonded to four O atoms to form corner-sharing YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.16–2.36 Å. In the twelfth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with two YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. In the thirteenth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with three YO5 trigonal bipyramids and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.20–2.37 Å. In the fourteenth Y site, Y is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.47 Å. In the fifteenth Y site, Y is bonded to five O atoms to form a mixture of distorted corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.37 Å. In the sixteenth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.14–2.57 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the third Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.20 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the fifth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.27 Å. In the sixth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the seventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.04 Å. In the eighth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the ninth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the tenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the eleventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.86–1.99 Å. In the twelfth Ti site, Ti is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the thirteenth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fifteenth Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.89–1.99 Å. In the sixteenth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.26 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share a cornercorner with one OY4 tetrahedra, corners with three equivalent OY2Ti2 trigonal pyramids, edges with four OY2Ti2 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the third O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra. In the fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with twelve OY2Ti2 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the fifth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with two equivalent OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the seventh O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighth O site, O is bonded to two Y and two Ti atoms to form distorted corner-sharing OY2Ti2 tetrahedra. In the ninth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with three OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the tenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with seven OY4 tetrahedra, corners with five OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the nineteenth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-second O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and edges with two OY2Ti2 tetrahedra. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twenty-fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 trigonal pyramids that share a cornercorner with one OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twenty-seventh O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirtieth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with five OY2Ti2 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the thirty-second O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the thirty-third O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the thirty-fourth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the thirty-fifth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with nine OY4 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb11Al14Si10(AgO16)3 by Materials Project

Rb11Al14Si10(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.38 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two Ag and two O atoms. There are one shorter (4.20 Å) and one longer (4.24 Å) Rb–Ag bond lengths. There are one shorter (3.07 Å) and one longer (3.16 Å) Rb–O bond lengths. In the third Rb site, Rb is bonded in a T-shaped geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. In the fourth Rb site, Rb is bonded in a 1-coordinate geometry to one Ag and five O atoms. The Rb–Ag bond length is 4.21 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.35 Å. In the fifth Rb site, Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.21 Å. In the sixth Rb site, Rb is bonded in a 1-coordinate geometry to two Ag and five O atoms. There are one shorter (3.96 Å) and one longer (4.21 Å) Rb–Ag bond lengths. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the seventh Rb site, Rb is bonded in a 1-coordinate geometry to two Ag and two O atoms. There are one shorter (3.95 Å) and one longer (4.11 Å) Rb–Ag bond lengths. There are one shorter (2.71 Å) and one longer (3.07 Å) Rb–O bond lengths. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.12 Å. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.13 Å. In the tenth Rb site, Rb is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Rb–O bond lengths. In the eleventh Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.48 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to two Rb and one Ag atom. The Ag–Ag bond length is 2.63 Å. In the second Ag site, Ag is bonded in a distorted trigonal pyramidal geometry to three Rb and one Ag atom. The Ag–Ag bond length is 2.63 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to two Rb and two Ag atoms. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the second 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 1.73–1.78 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 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 1.74–1.77 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 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.75 Å. In the eighth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.76 Å. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth 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 1.70–1.82 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the twelfth 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 1.71–1.83 Å. In the thirteenth 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 1.71–1.81 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 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 1.59–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth 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 1.60–1.69 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 1.60–1.67 Å. In the eighth 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 1.62–1.67 Å. In the ninth 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 tenth 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. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb and two Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Rb and two Al atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one Rb and two Al atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to three Rb and two Al atoms. In the thirty-fourth O site, O is bonded in a linear geometry to one Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to three Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted bent 150

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeO3 by Materials Project

FeTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.32 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are sixteen inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 2.04–2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the fourteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the fifteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the sixteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3MoO7 by Materials Project

Sm3MoO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the third Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the fourth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two MoO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sm–O bond distances ranging from 2.32–2.57 Å. In the fifth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the sixth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the seventh Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.58 Å. In the eighth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, edges with two MoO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the ninth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the tenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.95 Å. In the eleventh Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the twelfth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the thirteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the fourteenth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the fifteenth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the sixteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.58 Å. In the seventeenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the eighteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the nineteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the twentieth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the twenty-first Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the twenty-second Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the twenty-third Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the twenty-fourth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.88 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with three SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the seventh Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with three SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the eighth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.67+ atoms to form OSm4 tetrahedra that share corners with eight OSm3Mo tetrahedra, corners with two OSm3Mo trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Mo trigonal pyramid. In the second O2- site, O2- is bonded to four Sm+2.67+ atoms to form OSm4 tetrahedra that share corners with eight OSm3Mo tetrahedra, corners with two OSm3Mo trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Mo trigonal pyramid. In the third O2- site, O2- is bonded to four Sm+2.67+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm+2.67+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm+2.67+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm+2.67+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo trigonal pyramids that share corners with four OSm4 tetrahedra and edges with four OSm3Mo tetrahedra. In the tenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo trigonal pyramids that share corners with four OSm4 tetrahedra and edges with four OSm3Mo tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form a mixture of distorted edge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3AgF4 by Materials Project

Li3AgF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.88 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.80–1.92 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.89 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.91 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.04 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.92 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.89–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.03 Å. In the fifteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.05 Å. In the seventeenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.90 Å. In the eighteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the nineteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.89 Å. In the twenty-first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the twenty-second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.32 Å. In the twenty-third Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.24–3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.34–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.36–2.72 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.87 Å. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share corners with two FLi3Ag tetrahedra and a cornercorner with one FLi2Ag2 trigonal pyramid. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eleventh F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the twelfth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifteenth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the sixteenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-third F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share a cornercorner with one FLi3Ag tetrahedra and a cornercorner with one FLi2Ag2 trigonal pyramid. In the twenty-fourth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-eighth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-ninth F1- site, F1- is bonded to two Li1+ and two Ag1+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the thirtieth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirty-first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirty-second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbF4 by Materials Project

LiSbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two SbF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.68 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.57 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.15 Å. In the sixteenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.04 Å. There are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.21 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.59 Å. In the sixth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one LiF4 trigonal pyramid. There are a spread of Sb–F bond distances ranging from 2.03–2.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.44 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.43 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. In the tenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.92–2.67 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.14 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.69 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.72 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.41 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.91–2.62 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.15 Å. There are sixty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and two Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Sb3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the forty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a distorted L-shaped geometry to two Li1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the sixty-first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Li–O bond distances ranging from 1.85–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 1.87–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.57 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.25 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.99 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.03 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Li–O bond distances ranging from 1.87–2.33 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.25–2.51 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.99 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.06 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.00 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geomet

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.34 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.84–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.29 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.79 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.01 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.00 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.91 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.97 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.78 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.48 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.50 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.99 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.02 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.03 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal plana

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.77 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.62 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.28–2.42 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.99 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.99 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.93 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.94 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.85–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.59 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.00 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg3 by Materials Project

Ag2Hg3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. There are a spread of Ag–Ag bond distances ranging from 3.07–3.12 Å. There are a spread of Ag–Hg bond distances ranging from 2.98–3.43 Å. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.24 Å. There are a spread of Ag–Hg bond distances ranging from 2.97–3.27 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. There are one shorter (2.94 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.94–3.47 Å. In the fourth Ag site, Ag is bonded in a 10-coordinate geometry to three Ag and seven Hg atoms. There are one shorter (3.07 Å) and one longer (3.20 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.90–3.25 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three Ag and seven Hg atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.91–3.15 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Hg bond distances ranging from 2.90–3.20 Å. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.15 Å. There are a spread of Ag–Hg bond distances ranging from 2.93–3.22 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are one shorter (3.12 Å) and one longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.92–3.14 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. There are one shorter (3.05 Å) and one longer (3.16 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 3.00–3.28 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are one shorter (2.96 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.93–3.29 Å. In the eleventh Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–Hg bond distances ranging from 2.95–3.29 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Hg bond distances ranging from 2.93–3.21 Å. In the thirteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Hg bond distances ranging from 2.93–3.44 Å. In the fourteenth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are one shorter (2.98 Å) and one longer (3.27 Å) Ag–Ag bond lengths. There are a spread of Ag–Hg bond distances ranging from 2.93–3.32 Å. In the fifteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. The Ag–Ag bond length is 3.11 Å. There are a spread of Ag–Hg bond distances ranging from 2.91–3.51 Å. In the sixteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. The Ag–Ag bond length is 3.17 Å. There are a spread of Ag–Hg bond distances ranging from 2.98–3.40 Å. In the seventeenth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. The Ag–Ag bond length is 3.12 Å. There are a spread of Ag–Hg bond distances ranging from 2.92–3.25 Å. In the eighteenth Ag site, Ag is bonded in a 12-coordinate geometry to three Ag and nine Hg atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Hg bond distances ranging from 2.98–3.26 Å. In the nineteenth Ag site, Ag is bonded in a 10-coordinate geometry to three Ag and seven Hg atoms. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Hg bond distances ranging from 2.89–3.19 Å. In the twentieth Ag site, Ag is bonded in a 11-coordinate geometry to three Ag and eight Hg atoms. There are a spread of Ag–Hg bond distances ranging from 2.94–3.32 Å. There are thirty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.19 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.17 Å. In the third Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.24 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.12 Å. In the sixth Hg site, Hg is bonded in a 8-coordinate geometry to five Ag and three Hg atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.26 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.27 Å. In the ninth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are one shorter (3.00 Å) and one longer (3.16 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to five Ag and four Hg atoms. The Hg–Hg bond length is 3.02 Å. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. The Hg–Hg bond length is 3.15 Å. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. The Hg–Hg bond length is 3.08 Å. In the thirteenth Hg site, Hg is bonded in a 8-coordinate geometry to six Ag and two Hg atoms. The Hg–Hg bond length is 3.07 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. The Hg–Hg bond length is 3.14 Å. In the fifteenth Hg site, Hg is bonded in a 11-coordinate geometry to five Ag and six Hg atoms. The Hg–Hg bond length is 3.31 Å. In the sixteenth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.15 Å. In the seventeenth Hg site, Hg is bonded in a 12-coordinate geometry to five Ag and six Hg atoms. The Hg–Hg bond length is 3.04 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.14 Å. In the nineteenth Hg site, Hg is bonded in a 8-coordinate geometry to six Ag and two Hg atoms. The Hg–Hg bond length is 3.04 Å. In the twentieth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. There are one shorter (3.05 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the twenty-first Hg site, Hg is bonded in a 12-coordinate geometry to six Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.24 Å. In the twenty-second Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.11 Å. In the twenty-third Hg site, Hg is bonded in a 9-coordinate geometry to five Ag and four Hg atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Hg–Hg bond lengths. In the twenty-fourth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the twenty-fifth Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. In the twenty-sixth Hg site, Hg is bonded in a 10-coordinate geometry to six Ag and four Hg atoms. In the twenty-seventh Hg site, Hg is bonded in a 10-coordinate geometry to five Ag and five Hg atoms. The Hg–Hg bond length is 3.06 Å. In the twenty-eighth Hg site, Hg is bonded in a 9-coordinate geometry to six Ag and three Hg atoms. The Hg–Hg bond length is 3.07 Å. In the twenty-ninth Hg site, Hg is bonded in a 10-coordinate geometry to six Ag and four Hg atoms. In the thirtieth Hg site, Hg is bonded in a 10-coordinate geometry to six Ag and five Hg atoms.

36 MATERIALS SCIENCE↗