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DOE OSTI2020

Materials Data on Dy6Se11 by Materials Project

Dy6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.98–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.03 Å. In the fourth Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.89–2.99 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.00 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.13 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.13 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.25 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–2.99 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–2.93 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.08 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.25 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.20 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–2.95 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.03 Å. In the seventeenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.18 Å. In the eighteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.00 Å. In the nineteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twentieth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twenty-first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.12 Å. In the twenty-second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.04 Å. In the twenty-third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.01 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.05 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.55 Å. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.84 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.85 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.53 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Se11 by Materials Project

Ho6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.96–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.00 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.01 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–2.98 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.12 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.13 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.26 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.06 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–2.97 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.86–2.91 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.07 Å. In the thirteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.25 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.20 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–2.93 Å. In the sixteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.01 Å. In the seventeenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.17 Å. In the eighteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–2.99 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.02 Å. In the twentieth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.03 Å. In the twenty-first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.12 Å. In the twenty-second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.02 Å. In the twenty-third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.04 Å. In the twenty-fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.00 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Sm2Se3)4 by Materials Project

Ca(Sm2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.20 Å. There are eight inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the third Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the fourth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the fifth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. In the sixth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.97–3.18 Å. In the seventh Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.16 Å. In the eighth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeCaSm5 octahedra, edges with six SeSm6 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Pr2Se3)4 by Materials Project

Ca(Pr2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.24 Å. There are eight inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.23 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Pr atoms to form distorted SeCaPr5 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eleventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Nd2Se3)4 by Materials Project

Ca(Nd2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.00–3.23 Å. There are eight inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.22 Å. In the third Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.20 Å. In the fourth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the fifth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the sixth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.20 Å. In the seventh Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the eighth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeCaNd5 octahedra, edges with six SeNd6 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the twelfth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Zr12O37 by Materials Project

Nd12Zr12O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.80 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 80°. There are a spread of Nd–O bond distances ranging from 2.33–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.77 Å. In the seventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with three ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.31–2.52 Å. In the tenth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. In the eleventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.84 Å. There are twelve inequivalent Zr+3.17+ sites. In the first Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–80°. There are a spread of Zr–O bond distances ranging from 2.09–2.38 Å. In the second Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with four ZrO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the third Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one NdO6 octahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.05–2.20 Å. In the fourth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fifth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the sixth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.10–2.20 Å. In the seventh Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. In the eighth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. In the ninth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the tenth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.11–2.21 Å. In the eleventh Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.08–2.28 Å. In the twelfth Zr+3.17+ site, Zr+3.17+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.17+ atoms to form distorted edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with six ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the eighth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with seven ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd4 tetrahedra and edges with two ONd2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with nine ONd2Zr2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Zr3O12 by Materials Project

Zr3Yb4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one YbO7 hexagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.58 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.59 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.60 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.76 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.09–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 hexagonal pyramid, a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, edges with two equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.26 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with two OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with nine OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with seven OYb3Zr tetrahedra and edges with five OYb2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the eighteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twentieth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-seventh O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr17(Ta5S21)2 by Materials Project

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.98–3.17 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.29 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.37 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sr–S bond distances ranging from 3.01–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.30 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.14 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.28 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.36 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.21 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.38 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–S bond distances ranging from 3.00–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sr–S bond distances ranging from 3.03–3.21 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.49 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.00–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.29 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.28 Å) and three longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with two SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.37–2.62 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.74 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. 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 to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.34–2.67 Å. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.61 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, an edgeedge with one SSr3Ta2 square pyramid, and an edgeedge with one SSr3Ta trigonal pyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with three SSr3Ta trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share corners with two SSr3Ta tetrahedra, a cornercorner with one SSr4Ta trigonal bipyramid, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, a cornercorner with one SSr3Ta trigonal pyramid, an edgeedge with one SSr3Ta trigonal pyramid, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventeenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with three SSr3Ta2 square pyramids, a cornercorner with one SSr4Ta trigonal bipyramid, and corners with three SSr3Ta trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, edges with two SSr3Ta trigonal pyramids, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and edges with two SSr3Ta

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Nb7O21 by Materials Project

Sr6Nb7O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.92 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Nb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3P7Pb2O21 by Materials Project

Cs3Pb2P7O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.61 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.55–2.76 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.77 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al4H11O12 sheet oriented in the (0, 0, 1) direction and one Al4H13O12 sheet oriented in the (0, 0, 1) direction. In the Al4H11O12 sheet, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.09 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the Al4H13O12 sheet, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO5 trigonal bipyramid and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.83–1.89 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share an edgeedge with one AlO6 octahedra and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5IO6 by Materials Project

H5IO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H5IO6 sheet oriented in the (0, 0, 1) direction. there are twenty 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 0.99 Å. In the second 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 third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the fourth 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 fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the eighth 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 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 0.99 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 1.01 Å. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the 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 single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 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 1.01 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a 3-coordinate geometry to two H and one I atom. The O–I bond length is 2.00 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.96 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.99 Å. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two H and one I atom. The O–I bond length is 1.98 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.85 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the twentieth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two H and one I atom. The O–I bond length is 2.00 Å. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.89 Å. There are four inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms. In the third I site, I is bonded in an octahedral geometry to six O atoms. In the fourth I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3O5 by Materials Project

Pb3O5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twenty-four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.78 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.67 Å. In the seventh Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the eighth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the ninth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.35–2.80 Å. In the tenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. In the eleventh Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. In the twelfth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the thirteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. In the fourteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. In the fifteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the sixteenth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.34–2.79 Å. In the seventeenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the eighteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.08 Å. In the nineteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pb–O bond lengths. In the twentieth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are two shorter (2.18 Å) and four longer (2.22 Å) Pb–O bond lengths. In the twenty-first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.66 Å. In the twenty-second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the twenty-third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the twenty-fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the thirty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Ta8O43 by Materials Project

Sr24Ta8O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Sr–O bond distances ranging from 2.33–2.59 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Sr–O bond distances ranging from 2.36–2.73 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five TaO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.75 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.17 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Sr–O bond distances ranging from 2.36–2.71 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twentieth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–O bond distances ranging from 2.34–2.74 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the twenty-third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.39–2.69 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.08 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted edge and corner-sharing OSr4Ta square pyramids. In the thirty-second O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Ni7S16 by Materials Project

Fe5Ni7S16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS6 octahedra and corners with eight NiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–S bond distances ranging from 2.10–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.28 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.30 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.29 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.30 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.28 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.30 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. There are fourteen inequivalent Ni+2.43+ sites. In the first Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.30–2.33 Å. In the second Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. All Ni–S bond lengths are 2.17 Å. In the third Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.34 Å. In the fourth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–S bond distances ranging from 2.17–2.19 Å. In the fifth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.34 Å. In the sixth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–S bond distances ranging from 2.17–2.20 Å. In the seventh Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are one shorter (2.16 Å) and three longer (2.17 Å) Ni–S bond lengths. In the eighth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra and edges with six FeS6 octahedra. There are two shorter (2.30 Å) and four longer (2.31 Å) Ni–S bond lengths. In the ninth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–S bond distances ranging from 2.16–2.18 Å. In the tenth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.31 Å. In the eleventh Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. In the twelfth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.17 Å) and three longer (2.18 Å) Ni–S bond lengths. In the thirteenth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, an edgeedge with one NiS6 octahedra, and edges with five FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.30–2.34 Å. In the fourteenth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five FeS6 octahedra and corners with seven NiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–S bond distances ranging from 2.17–2.20 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.43+ atoms. In the second S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted corner-sharing SFeNi3 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the ninth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with six SFe2Ni2 trigonal pyramids and an edgeedge with one SFeNi3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twelfth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFe2Ni2 trigonal pyramids and an edgeedge with one SFeNi3 trigonal pyramid. In the thirteenth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with four SFe2Ni2 trigonal pyramids and edges with two SFeNi3 trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the sixteenth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form distorted corner-sharing SFe2Ni2 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFeNi3 trigonal pyramids. In the eighteenth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-third S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.43+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twenty-eighth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with six SFeNi3 trigonal pyramids and an edgeedge with one SFe2Ni2 trigonal pyramid. In the twenty-ninth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFeNi3 trigonal pyramids and edges with two SFe2Ni2 trigonal pyramids. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the thirty-second S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFeNi3 trigonal pyramids and edges with two SFe2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UI6 by Materials Project

Na2UI6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, corners with six UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Na–I bond distances ranging from 3.26–3.48 Å. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, edges with three UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Na–I bond distances ranging from 3.23–3.48 Å. In the third Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, corners with six UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–65°. There are a spread of Na–I bond distances ranging from 3.28–3.49 Å. In the fourth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, edges with three UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Na–I bond distances ranging from 3.23–3.47 Å. In the fifth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with four NaI6 octahedra, corners with six UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Na–I bond distances ranging from 3.23–3.49 Å. In the sixth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share a cornercorner with one NaI6 octahedra, edges with three NaI6 octahedra, and edges with three UI6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–I bond distances ranging from 3.23–3.49 Å. In the seventh Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, an edgeedge with one NaI6 octahedra, edges with three UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Na–I bond distances ranging from 3.20–3.49 Å. In the eighth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share a cornercorner with one NaI6 octahedra, edges with two equivalent NaI6 octahedra, and edges with three UI6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–I bond distances ranging from 3.23–3.47 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with three equivalent NaI6 octahedra and edges with four NaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of U–I bond distances ranging from 2.92–3.07 Å. In the second U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six NaI6 octahedra and edges with three NaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of U–I bond distances ranging from 2.98–3.10 Å. In the third U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six NaI6 octahedra and edges with three NaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of U–I bond distances ranging from 2.99–3.08 Å. In the fourth U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with three equivalent NaI6 octahedra and edges with five NaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of U–I bond distances ranging from 3.00–3.11 Å. There are twenty-four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the fourteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the fifteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the seventeenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one U4+ atom. In the eighteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twentieth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twenty-first I1- site, I1- is bonded in a 3-coordinate geometry to two Na1+ and one U4+ atom. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twenty-third I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one U4+ atom. In the twenty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH7F11 by Materials Project

(SbH7F10)2SbH3F8Sb2H12F21(HF)6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of six hydrofluoric acid molecules; one SbH3F8 cluster; one SbH7F10 cluster; and one Sb2H12F21 ribbon oriented in the (1, 0, 0) direction. In the SbH3F8 cluster, Sb is bonded in a trigonal bipyramidal geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.87–1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.65 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.50 Å) H–F bond length. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the SbH7F10 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.44 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.02 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. In the second H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.51 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.39 Å) H–F bond length. In the fifth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.56 Å) H–F bond length. In the sixth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the eighth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.53 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.34 Å) H–F bond length. In the tenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.49 Å) H–F bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.55 Å) H–F bond length. In the thirteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.47 Å) H–F bond length. In the fourteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a water-like geometry to two H atoms. In the ninth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the tenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a distorted water-like geometry to two H atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one H atom. In the nineteenth F site, F is bonded in a distorted L-shaped geometry to two H atoms. In the twentieth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the Sb2H12F21 ribbon, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.42 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.46 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.46 Å) H–F bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the sixth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.10 Å) and one longer (1.20 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.33 Å) H–F bond length. In the eighth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.50 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.42 Å) H–F bond length. In the tenth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the eleventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the twelfth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.20 Å) H–F bond length. There are twenty-one inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the ninth F site, F is bonded in a water-like geometry to two H atoms. In the tenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the twelfth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the thirteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Sb and one H atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the twentieth F site, F is bonded in a water-like geometry to two H atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗