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DOE OSTI2020

Materials Data on Cd9(InSe2)20 by Materials Project

Cd9(InSe2)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with three InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.64–3.17 Å. In the second Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.63–3.28 Å. In the third Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with three InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.64–3.17 Å. In the fourth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with two InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.74–2.87 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of Cd–Se bond distances ranging from 2.63–3.35 Å. In the sixth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with four InSe5 trigonal bipyramids, and edges with three InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.71–2.88 Å. In the seventh Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.73–2.87 Å. In the eighth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with three InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.69–2.89 Å. In the ninth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.72–2.88 Å. There are twenty inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of In–Se bond distances ranging from 2.66–3.30 Å. In the second In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.64–3.06 Å. In the third In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.13 Å. In the fourth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.05 Å. In the fifth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.67–3.09 Å. In the sixth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.06 Å. In the seventh In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.04 Å. In the eighth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.06 Å. In the ninth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.66–3.02 Å. In the tenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–3.11 Å. In the eleventh In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.07 Å. In the twelfth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.63–3.03 Å. In the thirteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–2.99 Å. In the fourteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.02 Å. In the fifteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.00 Å. In the sixteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.01 Å. In the seventeenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–3.09 Å. In the eighteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.66–3.09 Å. In the nineteenth In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of In–Se bond distances ranging from 2.66–3.28 Å. In the twentieth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with six InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–3.02 Å. There are forty inequivalent Se+1.85- sites. In the first Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra and corners with four SeCdIn3 trigonal pyramids. In the second Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to one Cd2+ and three In+2.80+ atoms. In the third Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the fourth Se+1.85- site, Se+1.85- is bonded in a 3-coordinate geometry to three In+2.80+ atoms. In the fifth Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the sixth Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to one Cd2+ and three In+2.80+ atoms. In the seventh Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with six SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the eighth Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to two Cd2+ and two In+2.80+ atoms. In the ninth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share corners with two SeCd2In2 tetrahedra and corners with six SeCdIn3 trigonal pyramids. In the tenth Se+1.85- site, Se+1.85- is bonded to two Cd2+ and two In+2.80+ atoms to form a mixture of edge and corner-sharing SeCd2In2 tetrahedra. In the eleventh Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with six SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the twelfth Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the thirteenth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share corners with two SeCd2In2 tetrahedra and corners with six SeCdIn3 trigonal pyramids. In the fourteenth Se+1.85- site, Se+1.85- is bonded in a distorted T-shaped geometry to one Cd2+ and two In+2.80+ atoms. In the fifteenth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with seven SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the sixteenth Se+1.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr27Se40 by Materials Project

Pr27Se40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.26 Å. In the third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.28 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.23 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.30 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.28 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.27 Å. In the ninth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.35 Å. In the tenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.35 Å. In the eleventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twelfth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the thirteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the fifteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the sixteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the seventeenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.24 Å. In the eighteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.22 Å. In the nineteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.24 Å. In the twentieth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twenty-first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the twenty-second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the twenty-third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.29 Å. In the twenty-fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.29 Å. In the twenty-fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.25 Å. In the twenty-sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the twenty-seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are forty inequivalent Se sites. In the first Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with nine SePr6 octahedra, corners with seven SePr5 square pyramids, edges with four SePr5 square pyramids, an edgeedge with one SePr5 trigonal bipyramid, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with ten SePr5 square pyramids, edges with five SePr6 octahedra, an edgeedge with one SePr5 square pyramid, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 46–55°. In the third Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with eight SePr5 square pyramids, corners with two equivalent SePr5 trigonal bipyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 18–53°. In the fourth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with ten SePr6 octahedra, corners with three SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 20–49°. In the fifth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the sixth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the seventh Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 21–48°. In the eighth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with seven SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the tenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with six SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr5 square pyramid, and a faceface with one SePr5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share a cornercorner with one SePr6 octahedra, corners with fourteen SePr5 square pyramids, edges with four SePr6 octahedra, edges with two SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the thirteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with ten SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 18–52°. In the fourteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 19–50°. In the fifteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 20–54°. In the sixteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, an edgeedge with one SePr6 octahedra, edges with five SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrSe3 by Materials Project

IrSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form IrSe6 octahedra that share corners with four IrSe6 octahedra and corners with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Ir–Se bond distances ranging from 2.48–2.54 Å. In the second Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Ir–Se bond distances ranging from 2.50–2.56 Å. In the third Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form IrSe6 octahedra that share corners with four IrSe6 octahedra and corners with two equivalent IrSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Ir–Se bond distances ranging from 2.49–2.54 Å. In the fourth Ir5+ site, Ir5+ is bonded to five Se+1.67- atoms to form IrSe5 trigonal bipyramids that share corners with two equivalent IrSe6 octahedra and corners with two equivalent IrSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ir–Se bond distances ranging from 2.43–2.49 Å. In the fifth Ir5+ site, Ir5+ is bonded to five Se+1.67- atoms to form corner-sharing IrSe5 trigonal bipyramids. There are a spread of Ir–Se bond distances ranging from 2.36–2.52 Å. In the sixth Ir5+ site, Ir5+ is bonded to five Se+1.67- atoms to form IrSe5 square pyramids that share corners with two equivalent IrSe6 octahedra and corners with two equivalent IrSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ir–Se bond distances ranging from 2.42–2.49 Å. In the seventh Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.51 Å) and two longer (2.55 Å) Ir–Se bond lengths. There are twenty-one inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.47 Å. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.46 Å. In the sixth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.48 Å. In the seventh Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.53 Å. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the tenth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Ir5+ and one Se+1.67- atom. In the eleventh Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the thirteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the fourteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the fifteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the sixteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one Ir5+ and one Se+1.67- atom. In the seventeenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the eighteenth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the nineteenth Se+1.67- site, Se+1.67- is bonded in a distorted single-bond geometry to one Ir5+ atom. In the twentieth Se+1.67- site, Se+1.67- is bonded in a distorted single-bond geometry to one Ir5+ atom. In the twenty-first Se+1.67- site, Se+1.67- is bonded in a distorted single-bond geometry to one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SnSe)32 by Materials Project

Ba(SnSe)32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to two equivalent Sn and seven Se atoms. Both Ba–Sn bond lengths are 3.58 Å. There are a spread of Ba–Se bond distances ranging from 3.31–3.64 Å. There are twenty inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–2.86 Å. In the second Sn site, Sn is bonded in a rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.72–3.08 Å. In the fifth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.81–3.11 Å. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Sn–Se bond lengths. In the eighth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.85 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.05 Å. In the tenth Sn site, Sn is bonded in a 4-coordinate geometry to three Se atoms. There are two shorter (2.81 Å) and one longer (2.91 Å) Sn–Se bond lengths. In the eleventh Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the twelfth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–2.87 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.21 Å. In the fourteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba and three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.93 Å. In the fifteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. All Sn–Se bond lengths are 2.81 Å. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.91 Å. In the seventeenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the eighteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the nineteenth Sn site, Sn is bonded in a distorted octahedral geometry to six Se atoms. There are a spread of Sn–Se bond distances ranging from 2.85–3.30 Å. In the twentieth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.77 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 tetrahedra that share corners with two SeSn5 trigonal bipyramids and corners with two SeBaSn3 trigonal pyramids. In the fifth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 trigonal pyramids that share corners with three SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, and edges with two equivalent SeBaSn4 trigonal bipyramids. In the sixth Se site, Se is bonded to five Sn atoms to form distorted SeSn5 trigonal bipyramids that share corners with two equivalent SeSn4 tetrahedra, corners with two equivalent SeBaSn4 trigonal bipyramids, and corners with three SeBaSn3 trigonal pyramids. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the ninth Se site, Se is bonded in a see-saw-like geometry to one Ba and three Sn atoms. In the tenth Se site, Se is bonded to one Ba and four Sn atoms to form distorted SeBaSn4 trigonal bipyramids that share a cornercorner with one SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, a cornercorner with one SeSn4 trigonal pyramid, an edgeedge with one SeBaSn3 tetrahedra, an edgeedge with one SeBaSn4 trigonal bipyramid, and an edgeedge with one SeBaSn3 trigonal pyramid. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the twelfth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one Ba and three Sn atoms. In the fifteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the sixteenth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 tetrahedra that share corners with three SeBaSn3 trigonal pyramids and edges with two equivalent SeBaSn4 trigonal bipyramids. In the seventeenth Se site, Se is bonded in a 4-coordinate geometry to four Sn atoms. In the eighteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the nineteenth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 trigonal pyramids that share corners with two SeSn4 tetrahedra, corners with two SeSn5 trigonal bipyramids, and a cornercorner with one SeSn4 trigonal pyramid. In the twentieth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6B18Se17 by Materials Project

Na6B18Se17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.66 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.66 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.64 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five Se+1.06- atoms. There are a spread of Na–Se bond distances ranging from 2.87–3.60 Å. There are eighteen inequivalent B+0.67+ sites. In the first B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the second B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the third B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.01 Å. In the fourth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.01 Å. In the fifth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the sixth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.01 Å. In the seventh B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There is one shorter (1.93 Å) and two longer (1.99 Å) B–Se bond length. In the eighth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There is one shorter (1.93 Å) and two longer (1.99 Å) B–Se bond length. In the ninth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the tenth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the eleventh B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the twelfth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the thirteenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.99 Å. In the fourteenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.99 Å. In the fifteenth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the sixteenth B+0.67+ site, B+0.67+ is bonded in a single-bond geometry to one Se+1.06- atom. The B–Se bond length is 2.02 Å. In the seventeenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.00 Å. In the eighteenth B+0.67+ site, B+0.67+ is bonded in a trigonal planar geometry to three Se+1.06- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.01 Å. There are seventeen inequivalent Se+1.06- sites. In the first Se+1.06- site, Se+1.06- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the second Se+1.06- site, Se+1.06- is bonded in a 3-coordinate geometry to one Na1+ and two B+0.67+ atoms. In the third Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to three Na1+ and one B+0.67+ atom. In the fourth Se+1.06- site, Se+1.06- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one B+0.67+ atom. In the fifth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to three Na1+ and one B+0.67+ atom. In the sixth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to three Na1+ and one B+0.67+ atom. In the seventh Se+1.06- site, Se+1.06- is bonded in an L-shaped geometry to one Na1+ and two B+0.67+ atoms. In the eighth Se+1.06- site, Se+1.06- is bonded in an L-shaped geometry to one Na1+ and two B+0.67+ atoms. In the ninth Se+1.06- site, Se+1.06- is bonded in a 3-coordinate geometry to one Na1+ and two B+0.67+ atoms. In the tenth Se+1.06- site, Se+1.06- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the eleventh Se+1.06- site, Se+1.06- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B+0.67+ atoms. In the twelfth Se+1.06- site, Se+1.06- is bonded in a distorted L-shaped geometry to two Na1+ and two B+0.67+ atoms. In the thirteenth Se+1.06- site, Se+1.06- is bonded in a distorted L-shaped geometry to two Na1+ and two B+0.67+ atoms. In the fourteenth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the fifteenth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the sixteenth Se+1.06- site, Se+1.06- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.67+ atoms. In the seventeenth Se+1.06- site, Se+1.06- is bonded in a 3-coordinate geometry to one Na1+ and two B+0.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(MoSe6)3 by Materials Project

K2(MoSe6)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.02 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.84 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven Se+1.11- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se+1.11- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. In the third Mo6+ site, Mo6+ is bonded to seven Se+1.11- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. There are eighteen inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the second Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.11- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Mo6+ and two Se+1.11- atoms. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+ and one Se+1.11- atom. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Mo6+ and one Se+1.11- atom. The Se–Se bond length is 2.35 Å. In the sixth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one K1+, two Mo6+, and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 5-coordinate geometry to two Mo6+ atoms. In the eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Mo6+ atoms. In the ninth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Mo6+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the tenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one K1+, two Mo6+, and one Se+1.11- atom. In the eleventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Mo6+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the twelfth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+1.11- atoms. The Se–Se bond length is 2.42 Å. In the thirteenth Se+1.11- site, Se+1.11- is bonded in a distorted water-like geometry to two Se+1.11- atoms. The Se–Se bond length is 2.43 Å. In the fourteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.11- atom. In the fifteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.11- atom. The Se–Se bond length is 2.43 Å. In the sixteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+ and two Se+1.11- atoms. The Se–Se bond length is 2.37 Å. In the seventeenth Se+1.11- site, Se+1.11- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se+1.11- atoms. The Se–Se bond length is 2.40 Å. In the eighteenth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo6Se25O by Materials Project

K4Mo6Se25O crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.43–4.03 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form distorted face-sharing MoSe7 hexagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.69 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the fourth Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. There are seventeen inequivalent Se+1.52- sites. In the first Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the eighth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the ninth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the tenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the eleventh Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the twelfth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the thirteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fourteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fifteenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two Mo6+ and one Se+1.52- atom. In the sixteenth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two Mo6+ and two Se+1.52- atoms. The Se–Se bond length is 3.19 Å. In the seventeenth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to three Mo6+ and two equivalent Se+1.52- atoms. O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2PSe10 by Materials Project

KNb2PSe10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.40- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.93 Å. There are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.80 Å. In the second Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.81 Å. In the third Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.81 Å. In the fourth Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P5+ site, P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. There are twenty inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.33 Å. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.33 Å. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.37 Å. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. In the seventh Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one K1+, one Nb4+, and one P5+ atom. In the eighth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. In the eleventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the twelfth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the thirteenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the fourteenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the fifteenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. In the sixteenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the seventeenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the eighteenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one K1+, two Nb4+, and one Se+1.40- atom. In the nineteenth Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one K1+ and one P5+ atom. In the twentieth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Se19 by Materials Project

Nd10Se19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.16 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.16 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.04–3.20 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.02–3.21 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.02–3.20 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.20 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.14 Å. There are nineteen inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded in a 7-coordinate geometry to four Nd3+ and one Se+1.58- atom. The Se–Se bond length is 2.73 Å. In the second Se+1.58- site, Se+1.58- is bonded in a 7-coordinate geometry to four Nd3+ and one Se+1.58- atom. The Se–Se bond length is 2.71 Å. In the third Se+1.58- site, Se+1.58- is bonded in a 8-coordinate geometry to four Nd3+ and four Se+1.58- atoms. There are a spread of Se–Se bond distances ranging from 2.86–3.10 Å. In the fourth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 8-coordinate geometry to four Nd3+ and four Se+1.58- atoms. There are a spread of Se–Se bond distances ranging from 2.84–3.11 Å. In the seventh Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the eighth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the ninth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the tenth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ and one Se+1.58- atom. In the eleventh Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the twelfth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ and one Se+1.58- atom. In the thirteenth Se+1.58- site, Se+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and two Se+1.58- atoms. The Se–Se bond length is 2.51 Å. In the fourteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the fifteenth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the sixteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the seventeenth Se+1.58- site, Se+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and two Se+1.58- atoms. The Se–Se bond length is 2.51 Å. In the eighteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids. In the nineteenth Se+1.58- site, Se+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb2PSe10 by Materials Project

CsNb2PSe10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.21 Å. There are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.83 Å. In the second Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.83 Å. In the third Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.80 Å. In the fourth Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P5+ site, P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. There are twenty inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the second Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.33 Å. In the fourth Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb4+, and one P5+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb4+, and one P5+ atom. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.37 Å. In the seventh Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.33 Å. In the ninth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb4+ atoms. In the eleventh Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the twelfth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the thirteenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Cs1+, one Nb4+, and one P5+ atom. In the fourteenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Cs1+, one Nb4+, and one P5+ atom. In the fifteenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the sixteenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the seventeenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the eighteenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the nineteenth Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the twentieth Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(FeSe4)4 by Materials Project

Ba9Fe4Se16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.46 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.16–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.17–3.75 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.13–3.70 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.12–3.97 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.13–3.72 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.15–3.94 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.42 Å. In the third Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. There are seventeen inequivalent Se+1.62- sites. In the first Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–53°. In the third Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the fourth Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–53°. In the fifth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the sixth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the seventh Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the eighth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the ninth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to four Ba2+, two equivalent Fe2+, and one Se+1.62- atom. The Se–Se bond length is 3.54 Å. In the tenth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe2+ atoms. In the eleventh Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to four Ba2+, two equivalent Fe2+, and one Se+1.62- atom. The Se–Se bond length is 3.56 Å. In the twelfth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe2+ atoms. In the thirteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to five Ba2+ and three Se+1.62- atoms. There are one shorter (2.41 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se+1.62- site, Se+1.62- is bonded in a square co-planar geometry to four Ba2+ atoms. In the seventeenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to five Ba2+ and three Se+1.62- atoms. The Se–Se bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb43Se45 by Materials Project

Yb43Se45 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty-one inequivalent Yb sites. In the first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the second Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with two equivalent YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.85 Å) and four longer (2.95 Å) Yb–Se bond lengths. In the third Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.81–2.97 Å. In the fourth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the fifth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.82–2.97 Å. In the sixth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the seventh Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–Se bond distances ranging from 2.80–2.96 Å. In the eighth Yb site, Yb is bonded to six Se atoms to form edge-sharing YbSe6 octahedra. All Yb–Se bond lengths are 2.93 Å. In the ninth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.84–2.97 Å. In the tenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.94–3.00 Å. In the eleventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, corners with four YbSe5 square pyramids, edges with seven YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.91–3.03 Å. In the twelfth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the thirteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with six YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.90–3.01 Å. In the fourteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share edges with three YbSe6 octahedra and edges with nine YbSe5 square pyramids. All Yb–Se bond lengths are 2.93 Å. In the fifteenth Yb site, Yb is bonded to six Se atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Yb–Se bond lengths are 2.95 Å. In the sixteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.96–2.99 Å. In the seventeenth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with four YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with five YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the eighteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the nineteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.00 Å. In the twentieth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.80–2.98 Å. In the twenty-first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with five YbSe6 octahedra, corners with four YbSe5 square pyramids, and edges with six YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Yb–Se bond distances ranging from 2.80–2.94 Å. In the twenty-second Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, and edges with twelve YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-third Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-fourth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.02 Å. In the twenty-fifth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.03 Å. In the twenty-sixth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.01 Å. In the twenty-seventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.94–3.02 Å. In the twenty-eighth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with six YbSe6 octahedra, and edges with six YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-ninth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the thirtieth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the thirty-first Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.91–2.97 Å. There are thirty-three inequivalent Se sites. In the first Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the second Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two equivalent SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the third Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fourth Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fifth Se site, Se is bonded to five Yb atoms to form SeY

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Se40I3 by Materials Project

(NbSe4)10I3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.73 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. In the fourth Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the fifth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.79 Å. In the sixth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are twenty inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.51 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.64 Å. In the seventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.54 Å. In the eighth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the ninth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the tenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the eleventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the twelfth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the thirteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fourteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fifteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the sixteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the seventeenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the eighteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the nineteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. In the twentieth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Se+1.15- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5AuSe12 by Materials Project

Na5AuSe12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se+0.83- atoms to form a mixture of distorted edge and corner-sharing NaSe6 octahedra. There are a spread of Na–Se bond distances ranging from 3.00–3.61 Å. In the second Na1+ site, Na1+ is bonded to five Se+0.83- atoms to form distorted NaSe5 trigonal bipyramids that share corners with two equivalent NaSe6 octahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one NaSe5 square pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Na–Se bond distances ranging from 2.87–3.20 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+0.83- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.48 Å. In the fourth Na1+ site, Na1+ is bonded to five Se+0.83- atoms to form NaSe5 square pyramids that share corners with two equivalent NaSe6 octahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Na–Se bond distances ranging from 2.96–3.08 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+0.83- atoms. There are a spread of Na–Se bond distances ranging from 2.87–3.51 Å. Au5+ is bonded in a rectangular see-saw-like geometry to four Se+0.83- atoms. There are three shorter (2.55 Å) and one longer (2.56 Å) Au–Se bond lengths. There are twelve inequivalent Se+0.83- sites. In the first Se+0.83- site, Se+0.83- is bonded in a 5-coordinate geometry to four Na1+ and one Se+0.83- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.83- site, Se+0.83- is bonded in a 2-coordinate geometry to two Na1+, one Au5+, and one Se+0.83- atom. The Se–Se bond length is 2.42 Å. In the third Se+0.83- site, Se+0.83- is bonded in a 5-coordinate geometry to four Na1+ and one Se+0.83- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.83- site, Se+0.83- is bonded in a 4-coordinate geometry to two Na1+, one Au5+, and two Se+0.83- atoms. There are one shorter (2.40 Å) and one longer (3.76 Å) Se–Se bond lengths. In the fifth Se+0.83- site, Se+0.83- is bonded in a 5-coordinate geometry to three Na1+, one Au5+, and two Se+0.83- atoms. There are one shorter (2.40 Å) and one longer (3.17 Å) Se–Se bond lengths. In the sixth Se+0.83- site, Se+0.83- is bonded in a 2-coordinate geometry to two Na1+, one Au5+, and one Se+0.83- atom. The Se–Se bond length is 2.41 Å. In the seventh Se+0.83- site, Se+0.83- is bonded in a 2-coordinate geometry to two Se+0.83- atoms. In the eighth Se+0.83- site, Se+0.83- is bonded in a 2-coordinate geometry to two Se+0.83- atoms. The Se–Se bond length is 2.40 Å. In the ninth Se+0.83- site, Se+0.83- is bonded in a 4-coordinate geometry to four Na1+ and one Se+0.83- atom. The Se–Se bond length is 2.41 Å. In the tenth Se+0.83- site, Se+0.83- is bonded in a 3-coordinate geometry to one Na1+ and two Se+0.83- atoms. In the eleventh Se+0.83- site, Se+0.83- is bonded in a 2-coordinate geometry to one Na1+ and four Se+0.83- atoms. In the twelfth Se+0.83- site, Se+0.83- is bonded in a 5-coordinate geometry to four Na1+ and one Se+0.83- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Se16F15 by Materials Project

Y16Se16F15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.32 Å) and one longer (2.37 Å) Y–F bond lengths. In the second Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.86 Å) and two longer (2.95 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the third Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F4 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the fifth Y site, Y is bonded to two Se and four F atoms to form distorted YSe2F4 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with six YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. Both Y–Se bond lengths are 2.85 Å. There are a spread of Y–F bond distances ranging from 2.24–2.42 Å. In the sixth Y site, Y is bonded to two Se and five F atoms to form distorted YSe2F5 hexagonal pyramids that share corners with six YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (2.82 Å) and one longer (2.87 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.36–2.50 Å. In the seventh Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the eighth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the ninth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the tenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the eleventh Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.97 Å. There are two shorter (2.29 Å) and one longer (2.33 Å) Y–F bond lengths. In the twelfth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F4 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are two shorter (2.30 Å) and one longer (2.39 Å) Y–F bond lengths. In the thirteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the fourteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the fifteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the sixteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.94 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. There are fifteen inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Y atoms. In the second F site, F is bonded in a trigonal planar geometry to three Y atoms. In the third F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the sixth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eighth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the ninth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the tenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eleventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the twelfth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the thirteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifteenth F site, F is bonded in a trigonal planar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Sn(PSe5)3 by Materials Project

Rb5Sn(PSe5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.88 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight Se+1.60- atoms to form RbSe8 hexagonal bipyramids that share corners with two equivalent RbSe8 hexagonal bipyramids, a cornercorner with one SnSe6 octahedra, a cornercorner with one PSe4 tetrahedra, an edgeedge with one RbSe8 hexagonal bipyramid, and edges with three PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Rb–Se bond distances ranging from 3.47–3.94 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.94 Å. Sn4+ is bonded to six Se+1.60- atoms to form SnSe6 octahedra that share a cornercorner with one RbSe8 hexagonal bipyramid and corners with three PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.73–2.84 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one RbSe8 hexagonal bipyramid, a cornercorner with one SnSe6 octahedra, and an edgeedge with one RbSe8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. In the second P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of P–Se bond distances ranging from 2.17–2.33 Å. In the third P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra and edges with two equivalent RbSe8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. There are fifteen inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.60- atom. The Se–Se bond length is 2.34 Å. In the second Se+1.60- site, Se+1.60- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+, one Sn4+, and one Se+1.60- atom. In the third Se+1.60- site, Se+1.60- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the fifth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Rb1+, one Sn4+, and one Se+1.60- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.60- site, Se+1.60- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the eighth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the ninth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the tenth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the thirteenth Se+1.60- site, Se+1.60- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se+1.60- atom. The Se–Se bond length is 2.36 Å. In the fourteenth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to one Rb1+, one Sn4+, and one Se+1.60- atom. In the fifteenth Se+1.60- site, Se+1.60- is bonded in a distorted single-bond geometry to two Rb1+, one P5+, and one Se+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In(PSe4)2 by Materials Project

K2In(PSe4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.81 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.90 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se+1.88- atoms to form InSe6 octahedra that share corners with two PSe4 tetrahedra and an edgeedge with one InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the second In3+ site, In3+ is bonded to six Se+1.88- atoms to form InSe6 octahedra that share corners with two PSe4 tetrahedra and an edgeedge with one InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.79–2.90 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.88- atoms to form PSe4 tetrahedra that share corners with two InSe6 octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of P–Se bond distances ranging from 2.19–2.30 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.88- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.24 Å. In the third P5+ site, P5+ is bonded to four Se+1.88- atoms to form PSe4 tetrahedra that share corners with two InSe6 octahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.88- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. There are sixteen inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the second Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se+1.88- atom. The Se–Se bond length is 2.37 Å. In the third Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se+1.88- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.88- site, Se+1.88- is bonded to two K1+, one In3+, and one P5+ atom to form distorted edge-sharing SeK2InP trigonal pyramids. In the sixth Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the seventh Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Se+1.88- atom. In the eighth Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the ninth Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Se+1.88- atom. In the tenth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the eleventh Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the twelfth Se+1.88- site, Se+1.88- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the thirteenth Se+1.88- site, Se+1.88- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourteenth Se+1.88- site, Se+1.88- is bonded to two K1+, one In3+, and one P5+ atom to form distorted edge-sharing SeK2InP trigonal pyramids. In the fifteenth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti45Se16 by Materials Project

Ti45Se16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twenty-three inequivalent Ti sites. In the first Ti site, Ti is bonded in a linear geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.57 Å. In the fourth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.65 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.55–2.71 Å. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.66 Å) Ti–Se bond lengths. In the seventh Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.58 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.54 Å) and one longer (2.62 Å) Ti–Se bond lengths. In the tenth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Ti–Se bond lengths. In the eleventh Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the twelfth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.56–2.89 Å. In the thirteenth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.74 Å. In the fourteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.70 Å) Ti–Se bond lengths. In the fifteenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the sixteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.64 Å. In the seventeenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are three shorter (2.62 Å) and one longer (2.90 Å) Ti–Se bond lengths. In the eighteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. Both Ti–Ti bond lengths are 2.81 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Ti–Se bond lengths. In the nineteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. Both Ti–Ti bond lengths are 2.70 Å. There are one shorter (2.60 Å) and one longer (2.72 Å) Ti–Se bond lengths. In the twentieth Ti site, Ti is bonded in a 12-coordinate geometry to nine Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.75–3.02 Å. In the twenty-first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the twenty-second Ti site, Ti is bonded in a distorted L-shaped geometry to three equivalent Ti and two equivalent Se atoms. Both Ti–Se bond lengths are 2.58 Å. In the twenty-third Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.59–2.88 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the sixth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗