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Materials Data on K16Zr12Se61 by Materials Project

K16Zr12Se61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.33–3.83 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.53–3.93 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.87 Å. In the eighth K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.80 Å. In the ninth K site, K is bonded to eight Se atoms to form distorted KSe8 hexagonal bipyramids that share a cornercorner with one ZrSe8 hexagonal bipyramid, corners with two ZrSe7 pentagonal bipyramids, edges with two ZrSe8 hexagonal bipyramids, and an edgeedge with one ZrSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.34–3.71 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.87 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.36–3.62 Å. In the twelfth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.85 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.96 Å. In the fourteenth K site, K is bonded in a 11-coordinate geometry to eleven Se atoms. There are a spread of K–Se bond distances ranging from 3.55–4.00 Å. In the fifteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.77 Å. In the sixteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.79 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.87 Å. In the third Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. In the fourth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.89 Å. In the fifth Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe8 hexagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.93 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.73–2.98 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.98 Å. In the eighth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the ninth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.88 Å. In the eleventh Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.88 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.94 Å. There are sixty-one inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.46 Å) and one longer (2.94 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the fourth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.86 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the sixth Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the eighth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. In the ninth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the tenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the eleventh Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the twelfth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the thirteenth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifteenth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.45 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the seventeenth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the eighteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the nineteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twentieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a 4-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-second Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twenty-third Se site, Se is bonded in a 1-coordinate geometry to four K, one Zr, and one Se atom. In the twenty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the twenty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.96 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-eighth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-ninth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. In the thirtieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the thirty-first Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the thirty-second Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.41 Å) and one longer (2.89 Å) Se–Se bond lengths. In the thirty-third Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the thirty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.47 Å. In the thirty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. In the thirty-seventh Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.47 Å. In the thirty-eighth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the thirty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fortieth Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. In the forty-first Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the forty-second Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the forty-third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the forty-fourth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-fifth Se site, Se is bonded in a distorted trigonal bipyramidal geometry to three K and two Zr atoms. In the forty-sixth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. In the forty-eighth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the forty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the fiftieth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifty-first Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K11B62 by Materials Project

K11B62 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty B atoms. There are a spread of K–B bond distances ranging from 3.02–3.23 Å. In the second K site, K is bonded in a 6-coordinate geometry to twenty B atoms. There are a spread of K–B bond distances ranging from 3.08–3.19 Å. In the third K site, K is bonded in a 10-coordinate geometry to twenty-two B atoms. There are a spread of K–B bond distances ranging from 3.00–3.25 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.09–3.16 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.11 Å) and eight longer (3.13 Å) K–B bond lengths. In the sixth K site, K is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.11–3.13 Å. In the seventh K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.11–3.14 Å. In the eighth K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.11 Å) and eight longer (3.13 Å) K–B bond lengths. In the ninth K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.08–3.15 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to twenty-two B atoms. There are a spread of K–B bond distances ranging from 3.00–3.24 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to twenty B atoms. There are a spread of K–B bond distances ranging from 3.08–3.17 Å. There are forty-seven inequivalent B sites. In the first B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. There are a spread of B–B bond distances ranging from 1.58–1.91 Å. In the second B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. There are a spread of B–B bond distances ranging from 1.61–1.87 Å. In the third B site, B is bonded in a 1-coordinate geometry to four K and four B atoms. There are a spread of B–B bond distances ranging from 1.65–1.81 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to four equivalent K and four B atoms. All B–B bond lengths are 1.67 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to four K and four B atoms. There is one shorter (1.74 Å) and two longer (1.83 Å) B–B bond length. In the sixth B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.75 Å) and four longer (1.76 Å) B–B bond length. In the seventh B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. There is one shorter (1.66 Å) and two longer (1.84 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.80 Å. In the ninth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.81 Å. In the tenth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.69 Å) and two longer (1.82 Å) B–B bond length. In the eleventh B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.80 Å. In the twelfth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. Both B–B bond lengths are 1.82 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.68 Å) and four longer (1.80 Å) B–B bond length. In the fourteenth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.70 Å) and two longer (1.81 Å) B–B bond length. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.80 Å. In the sixteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.69 Å) and four longer (1.80 Å) B–B bond length. In the seventeenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.79 Å) and three longer (1.80 Å) B–B bond length. In the eighteenth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the nineteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.71 Å) and four longer (1.79 Å) B–B bond length. In the twentieth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.71 Å) and two longer (1.81 Å) B–B bond length. In the twenty-first B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.76 Å. In the twenty-second B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. Both B–B bond lengths are 1.81 Å. In the twenty-third B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. There is one shorter (1.70 Å) and two longer (1.82 Å) B–B bond length. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to four equivalent K and four B atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) B–B bond length. In the twenty-fifth B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. Both B–B bond lengths are 1.82 Å. In the twenty-sixth B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the twenty-seventh B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. There is one shorter (1.68 Å) and two longer (1.83 Å) B–B bond length. In the twenty-eighth B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. There is one shorter (1.61 Å) and two longer (1.88 Å) B–B bond length. In the twenty-ninth B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. Both B–B bond lengths are 1.83 Å. In the thirtieth B site, B is bonded in a 2-coordinate geometry to four K and four B atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) B–B bond length. In the thirty-first B site, B is bonded in a 2-coordinate geometry to four K and four B atoms. There are a spread of B–B bond distances ranging from 1.57–1.92 Å. In the thirty-second B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the thirty-third B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. There is one shorter (1.66 Å) and one longer (1.84 Å) B–B bond length. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.69 Å. In the thirty-fifth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.70 Å. In the thirty-sixth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.71 Å) and two longer (1.81 Å) B–B bond length. In the thirty-seventh B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the thirty-eighth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.71 Å. In the thirty-ninth B site, B is bonded in a 1-coordinate geometry to four K and four B atoms. The B–B bond length is 1.67 Å. In the fortieth B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. The B–B bond length is 1.68 Å. In the forty-first B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. In the forty-second B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. In the forty-third B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. The B–B bond length is 1.59 Å. In the forty-fourth B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. In the forty-fifth B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. In the forty-sixth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.71 Å. In the forty-seventh B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K11(In2Bi3)3 by Materials Project

K11In6Bi9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three In and six Bi atoms. There are a spread of K–In bond distances ranging from 3.72–3.95 Å. There are a spread of K–Bi bond distances ranging from 3.71–3.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to two In and six Bi atoms. There are one shorter (3.78 Å) and one longer (3.93 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.59–3.94 Å. In the third K site, K is bonded in a 8-coordinate geometry to two In and six Bi atoms. There are one shorter (3.76 Å) and one longer (3.98 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.70–4.07 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to one In and five Bi atoms. The K–In bond length is 3.62 Å. There are a spread of K–Bi bond distances ranging from 3.71–4.09 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.89 Å) and one longer (3.90 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–3.84 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to three In and six Bi atoms. There are a spread of K–In bond distances ranging from 3.73–3.96 Å. There are a spread of K–Bi bond distances ranging from 3.66–4.03 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to one In and four Bi atoms. The K–In bond length is 3.76 Å. There are a spread of K–Bi bond distances ranging from 3.81–3.94 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to two In and five Bi atoms. There are one shorter (3.84 Å) and one longer (4.02 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.63–4.18 Å. In the ninth K site, K is bonded in a 7-coordinate geometry to two In and six Bi atoms. There are one shorter (3.76 Å) and one longer (4.04 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–4.05 Å. In the tenth K site, K is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of K–Bi bond distances ranging from 3.54–3.68 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to two equivalent In and six Bi atoms. Both K–In bond lengths are 3.85 Å. There are a spread of K–Bi bond distances ranging from 3.65–3.92 Å. In the twelfth K site, K is bonded in a 8-coordinate geometry to four In and four Bi atoms. There are two shorter (3.67 Å) and two longer (3.89 Å) K–In bond lengths. There are two shorter (3.78 Å) and two longer (3.80 Å) K–Bi bond lengths. There are six inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to five K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 9-coordinate geometry to four K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the third In site, In is bonded in a 7-coordinate geometry to three K, one In, and three Bi atoms. The In–In bond length is 2.95 Å. There are a spread of In–Bi bond distances ranging from 3.06–3.11 Å. In the fourth In site, In is bonded in a 5-coordinate geometry to three K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.09 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three K, one In, and three Bi atoms. The In–In bond length is 2.98 Å. There are a spread of In–Bi bond distances ranging from 3.06–3.14 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to three K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.97–3.16 Å. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five K and two In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the eighth Bi site, Bi is bonded in a 10-coordinate geometry to seven K and three In atoms. In the ninth Bi site, Bi is bonded in a 10-coordinate geometry to eight K and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr3Si12SnO40 by Materials Project

K8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.81–3.00 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.09 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.86–3.12 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.15 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.16 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. 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 a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. 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 ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two K atoms. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in an L-shaped geometry to two K atoms. In the fourth O site, O is bonded in an L-shaped geometry to two K atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Sn, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sn, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14P16Pd9O56 by Materials Project

K14Pd9P16O56 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.25 Å. In the third K site, K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.23 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.24 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.37 Å. In the seventh K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. In the eighth K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–2.94 Å. In the ninth K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. In the second Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Pd–O bond lengths. In the third Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the fifth Pd site, Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.04 Å. In the sixth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the seventh Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.08 Å) Pd–O bond lengths. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one KO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the second O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Pd, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Pd, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Pd, and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H31Pt2O59 by Materials Project

K7Mo12Pt2H31O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.41 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the seventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.41 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.31 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.07 Å. There are thirty-one inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the thirtieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirty-first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Mo, one Pt, and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Mo atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-third O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one K and two H atoms. In the fortieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the forty-eighth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fiftieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H29Pt2O59 by Materials Project

K7Mo12Pt2H29O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–2.99 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.29 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the seventh K site, K is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to two K and two H atoms. In the third O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Pt atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-ninth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirtieth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-first O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-second O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fifth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fiftieth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fifty-first O site, O is bonded in a linear geometry to two K atoms. In the fifty-second O site, O is bonded in a water-like geometry to two K and two H atoms. In the fifty-third O site, O is bonded in a water-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Ti4C16O45 by Materials Project

K8Ti4C16O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.41 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.39 Å. In the third K site, K is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.25 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–2.87 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.16 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.22 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.76–2.92 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. There are sixteen inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the thirteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the sixteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are forty-five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a water-like geometry to two K atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Ti, and one C atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one C atom. In the twenty-ninth O site, O is bonded in an L-shaped geometry to two K atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirty-fifth O site, O is bonded in a distorted L-shaped geometry to two K atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two K atoms. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one C atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one K, one Ti, and one C atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one C atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the forty-fifth O site, O is bonded in a single-bond geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Gd3Si12ClO34 by Materials Project

K8Gd3Si12O34Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.26 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the second Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.33 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. 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 GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 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 1.60–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 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 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to three K and one Cl atom. The O–Cl bond length is 1.61 Å. In the twenty-sixth O site, O is bonded in a T-shaped geometry to three K atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Nd3(Si4O11)3 by Materials Project

K8Nd3(Si4O11)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.79–2.99 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–2.96 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.71–2.86 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.30 Å. In the seventh K site, K is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.62–3.02 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.48 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.49 Å. In the third Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.39 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, 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 distorted bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Nd, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Nd and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Nd and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Nd, and one Si atom. In the twenty-ninth O site, O is bonded in a linear geometry to two Si atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the thirty-third O site, O is bonded in a T-shaped geometry to three K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6CdPb8 by Materials Project

K6CdPb8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.78–4.13 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.60–4.01 Å. In the third K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.68–4.14 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two Cd and eight Pb atoms. There are one shorter (3.87 Å) and one longer (3.99 Å) K–Cd bond lengths. There are a spread of K–Pb bond distances ranging from 3.71–4.08 Å. In the fifth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.85 Å. There are a spread of K–Pb bond distances ranging from 3.90–3.96 Å. In the sixth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.97 Å. There are a spread of K–Pb bond distances ranging from 3.80–3.99 Å. In the seventh K site, K is bonded in a 1-coordinate geometry to four K and eleven Pb atoms. Both K–K bond lengths are 4.15 Å. There are a spread of K–Pb bond distances ranging from 3.86–4.10 Å. In the eighth K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.49–4.05 Å. In the ninth K site, K is bonded in a 1-coordinate geometry to two equivalent K and nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.62–4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to one K and six Pb atoms. There are a spread of Cd–Pb bond distances ranging from 3.14–3.25 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent K and six Pb atoms. There are two shorter (3.16 Å) and four longer (3.19 Å) Cd–Pb bond lengths. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. There are two shorter (3.17 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 1-coordinate geometry to six K and three Pb atoms. The Pb–Pb bond length is 3.06 Å. In the third Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. In the fourth Pb site, Pb is bonded in a 1-coordinate geometry to six K, one Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.09–3.62 Å. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to six K, two Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.21–3.59 Å. In the sixth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.09 Å. In the seventh Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.07 Å. In the eighth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. In the ninth Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5(KPb6)3 by Materials Project

Cs5(KPb6)3 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.92–4.40 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.61 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.44 Å. In the fourth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.02–4.50 Å. In the fifth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.46 Å. In the sixth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.42 Å. In the seventh Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.39 Å. In the eighth Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.42 Å. In the ninth Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.91–4.64 Å. In the tenth Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.93–4.40 Å. There are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.76–4.25 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–4.03 Å. In the third K site, K is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.69–4.23 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.71–4.20 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.73–4.14 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–3.98 Å. There are thirty-six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.46 Å. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.28 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.29 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.20 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.36 Å. In the ninth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. There are two shorter (3.18 Å) and one longer (3.22 Å) Pb–Pb bond lengths. In the tenth Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.32 Å. In the eleventh Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the thirteenth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the fourteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.39 Å. In the fifteenth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.35 Å. In the sixteenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Pb–Pb bond lengths. In the seventeenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, two K, and four Pb atoms. There are one shorter (3.16 Å) and two longer (3.20 Å) Pb–Pb bond lengths. In the eighteenth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the nineteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.22 Å. In the twentieth Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. In the twenty-first Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are one shorter (3.19 Å) and one longer (3.40 Å) Pb–Pb bond lengths. In the twenty-second Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.32 Å. In the twenty-third Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.45 Å. In the twenty-fourth Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the twenty-fifth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the twenty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Pb bond lengths. In the twenty-seventh Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. The Pb–Pb bond length is 3.23 Å. In the twenty-eighth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the twenty-ninth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and five Pb atoms. The Pb–Pb bond length is 3.22 Å. In the thirtieth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.19 Å. In the thirty-first Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.15 Å. In the thirty-second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-third Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the thirty-fourth Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. In the thirty-fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al3Si3O16 by Materials Project

K3Al3Si3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.37 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.30 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.00 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.28 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two K and one O atom. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to two K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Rh2(C4O11)3 by Materials Project

K6Rh2(C4O11)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. In the third K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share a cornercorner with one RhO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.26 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. In the second Rh site, Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 2.03–2.06 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C site, C is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one Rh, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Rh, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Rh, and one C atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Rh, and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one K, one Rh, and one C atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Rh, and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the twenty-fifth O site, O is bonded in a water-like geometry to two K atoms. In the twenty-sixth O site, O is bonded in an L-shaped geometry to two K atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the thirtieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Rh and one C atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to one Rh and one C atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiSn4 by Materials Project

K2LiSn4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.49–4.04 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.70–4.10 Å. In the third K site, K is bonded to five Sn atoms to form distorted corner-sharing KSn5 tetrahedra. There are a spread of K–Sn bond distances ranging from 3.52–4.01 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.54–3.96 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.74–4.13 Å. In the sixth K site, K is bonded to five Sn atoms to form distorted corner-sharing KSn5 trigonal bipyramids. There are a spread of K–Sn bond distances ranging from 3.68–3.82 Å. In the seventh K site, K is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.60–3.81 Å. In the eighth K site, K is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.61–3.73 Å. In the ninth K site, K is bonded in a 2-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.54–4.09 Å. In the tenth K site, K is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.76–4.11 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.89–3.22 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.93–3.04 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.90–3.08 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.90–3.22 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three K, two Li, and four Sn atoms. There are one shorter (3.03 Å) and three longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.09 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.07 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three K, two Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.10 Å. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.08 Å. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to three K, two Li, and four Sn atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two K, two Li, and four Sn atoms. The Sn–Sn bond length is 3.09 Å. In the eighth Sn site, Sn is bonded in a 3-coordinate geometry to one K, two Li, and four Sn atoms. There are one shorter (3.03 Å) and two longer (3.07 Å) Sn–Sn bond lengths. In the ninth Sn site, Sn is bonded in a 1-coordinate geometry to four K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.03 Å. In the tenth Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are one shorter (3.01 Å) and one longer (3.09 Å) Sn–Sn bond lengths. In the eleventh Sn site, Sn is bonded in a 8-coordinate geometry to three K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.08 Å. In the twelfth Sn site, Sn is bonded in a 8-coordinate geometry to three K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.05 Å. In the thirteenth Sn site, Sn is bonded in a 2-coordinate geometry to two K, two Li, and three Sn atoms. The Sn–Sn bond length is 3.07 Å. In the fourteenth Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.02 Å. In the fifteenth Sn site, Sn is bonded in a 2-coordinate geometry to two K, two Li, and three Sn atoms. In the sixteenth Sn site, Sn is bonded in a 4-coordinate geometry to three K, two Li, and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K18Na46Tl31 by Materials Project

K18Na46Tl31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four K, eight Na, and four Tl atoms. There are two shorter (4.50 Å) and two longer (4.51 Å) K–K bond lengths. There are a spread of K–Na bond distances ranging from 4.03–4.15 Å. There are two shorter (4.02 Å) and two longer (4.03 Å) K–Tl bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four K, eight Na, and four Tl atoms. Both K–K bond lengths are 4.52 Å. There are a spread of K–Na bond distances ranging from 4.02–4.14 Å. There are a spread of K–Tl bond distances ranging from 4.02–4.06 Å. In the third K site, K is bonded in a 4-coordinate geometry to two equivalent K, ten Na, and four Tl atoms. Both K–K bond lengths are 4.27 Å. There are four shorter (4.12 Å) and six longer (4.17 Å) K–Na bond lengths. There are two shorter (4.02 Å) and two longer (4.08 Å) K–Tl bond lengths. In the fourth K site, K is bonded in a 5-coordinate geometry to two equivalent K, ten Na, and five Tl atoms. Both K–K bond lengths are 4.26 Å. There are a spread of K–Na bond distances ranging from 4.12–4.17 Å. There are a spread of K–Tl bond distances ranging from 4.03–4.12 Å. There are nine inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.23–3.31 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.23–3.30 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to three equivalent K and four Tl atoms. There are one shorter (3.31 Å) and three longer (3.44 Å) Na–Tl bond lengths. In the fourth Na site, Na is bonded in a 1-coordinate geometry to three equivalent K and four Tl atoms. There are one shorter (3.31 Å) and three longer (3.47 Å) Na–Tl bond lengths. In the fifth Na site, Na is bonded in a 5-coordinate geometry to three K and five Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.63 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.31–3.63 Å. In the seventh Na site, Na is bonded in a 12-coordinate geometry to four K and four Tl atoms. There are two shorter (3.30 Å) and two longer (3.32 Å) Na–Tl bond lengths. In the eighth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.49 Å. In the ninth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are one shorter (3.35 Å) and three longer (3.47 Å) Na–Tl bond lengths. There are eleven inequivalent Tl sites. In the first Tl site, Tl is bonded to three equivalent K, six Na, and three equivalent Tl atoms to form distorted face-sharing TlK3Na6Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.34 Å. In the second Tl site, Tl is bonded to three equivalent K, six Na, and three equivalent Tl atoms to form distorted face-sharing TlK3Na6Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.35 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent K, six Na, and four Tl atoms. There are two shorter (3.33 Å) and two longer (3.36 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent K, six Na, and four Tl atoms. There are two shorter (3.33 Å) and two longer (3.34 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to three K, six Na, and three Tl atoms. Both Tl–Tl bond lengths are 3.37 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K, six Na, and three Tl atoms. Both Tl–Tl bond lengths are 3.38 Å. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, six Na, and three equivalent Tl atoms. In the eighth Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, six Na, and three equivalent Tl atoms. In the ninth Tl site, Tl is bonded in a distorted body-centered cubic geometry to seven Na and one Tl atom. The Tl–Tl bond length is 3.12 Å. In the tenth Tl site, Tl is bonded in a 7-coordinate geometry to seven Na atoms. In the eleventh Tl site, Tl is bonded in a 11-coordinate geometry to three equivalent K, six equivalent Na, and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta2VS12 by Materials Project

K9Ta2VS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.79 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.78 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.79 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.88 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.79 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fourteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fifteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the sixteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the seventeenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the eighteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the nineteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twentieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the twenty-ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirtieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the thirty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fourth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fifth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.79 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–Ta bond length is 2.28 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.33 Å) and one longer (3.41 Å) S–K bond lengths. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.42 Å. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.30 Å. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.30 Å) and one longer (3.42 Å) S–K bond lengths. The S–Ta bond length is 2.28 Å. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.41 Å. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.28 Å. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. There are a spread of S–K bond distances ranging from 3.28–3.88 Å. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-eighth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.43 Å) and one longer (3.51 Å) S–K bond lengths. In the thirty-third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.59 Å. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.51 Å. The S–Ta bond length is 2.29 Å. In the thirty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.31 Å) and one longer (3.59 Å) S–K bond lengths. In the thirty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-seventh S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-eighth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-ninth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the fortieth S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-first S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the forty-second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-third S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form disto

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(WO3)20 by Materials Project

K9(WO3)20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.83–3.29 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share faces with eight WO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.81 Å. There are twelve inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of W–O bond distances ranging from 1.88–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of W–O bond distances ranging from 1.89–2.05 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one K and two W atoms. In the second O site, O is bonded in a linear geometry to one K and two W atoms. In the third O site, O is bonded in a linear geometry to one K and two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the sixth O site, O is bonded in a linear geometry to one K and two W atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the ninth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the tenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to one K and two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the fifteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the sixteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two K and two W atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two W atoms.

36 MATERIALS SCIENCE↗