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DOE OSTI2020

Materials Data on Cs3As(PSe3)3 by Materials Project

Cs3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.34 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.36 Å. As1- is bonded in a square pyramidal geometry to five Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.53–2.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.23 Å. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one As1-, and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7PSe6 by Materials Project

Cu7PSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.70 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.56 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.66 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. Both Cu–Se bond lengths are 2.29 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.55 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with five CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fourteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.44 Å. In the seventeenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.64 Å. In the eighteenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.64 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the twentieth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.41 Å. In the twenty-first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the twenty-second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Cu–Se bond lengths. In the twenty-fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.63 Å. In the twenty-sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the twenty-seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the twenty-eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with three CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.22–2.26 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four CuSe4 tetrahedra and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the eighth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the ninth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P trigonal pyramids that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the sixteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the seventeenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and corners with two SeCu4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the twenty-fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPr11Se16 by Materials Project

YbPr11Se16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Yb is bonded to eight Se atoms to form distorted YbSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 3.01–3.21 Å. There are six inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.04–3.21 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, an edgeedge with one YbSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent YbSe8 hexagonal bipyramids, edges with two equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the seventh Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eighth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SePr6 octahedra, and faces with five SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sn2Se9 by Materials Project

Sr4Sn2Se9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.36 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.35 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted tetrahedral geometry to four Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–3.34 Å. There are eight inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.46 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the fourth Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn2+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the eighth Se+1.33- site, Se+1.33- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11CuSe16 by Materials Project

Tb11CuSe16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.36 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.25 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.20 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.85–3.34 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.18 Å. Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Se bond lengths. There are eight inequivalent Se sites. In the first Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with ten SeTb6 octahedra, corners with five SeTb5 square pyramids, edges with four SeTb6 octahedra, edges with two equivalent SeTb5 square pyramids, and faces with five SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. In the second Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with thirteen SeTb6 octahedra, corners with two SeTb5 square pyramids, edges with five SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, faces with three SeTb6 octahedra, and faces with two SeTb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the third Se site, Se is bonded to five Tb atoms to form distorted SeTb5 square pyramids that share corners with twelve SeTb6 octahedra, a cornercorner with one SeTb5 square pyramid, edges with five SeTb6 octahedra, edges with three SeTb5 square pyramids, and faces with two SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 18–85°. In the fourth Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with nine SeTb6 octahedra, corners with six SeTb5 square pyramids, edges with four SeTb6 octahedra, edges with two equivalent SeTb5 square pyramids, and faces with five SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. In the fifth Se site, Se is bonded to five Tb and one Cu atom to form distorted SeTb5Cu octahedra that share corners with eleven SeTb6 octahedra, corners with four SeTb5 square pyramids, edges with five SeTb6 octahedra, edges with two SeTb5 square pyramids, and faces with three SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the sixth Se site, Se is bonded to five Tb and one Cu atom to form distorted SeTb5Cu octahedra that share corners with twelve SeTb6 octahedra, corners with three SeTb5 square pyramids, edges with five SeTb6 octahedra, edges with two SeTb5 square pyramids, and faces with three SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. In the seventh Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with ten SeTb6 octahedra, corners with five SeTb5 square pyramids, edges with five SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, faces with three SeTb6 octahedra, and faces with two SeTb5 square pyramids. The corner-sharing octahedra tilt angles range from 23–50°. In the eighth Se site, Se is bonded to five Tb atoms to form distorted SeTb5 square pyramids that share corners with thirteen SeTb6 octahedra, edges with five SeTb6 octahedra, edges with three SeTb5 square pyramids, and faces with two SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 19–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Se7S by Materials Project

La4Se7S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to eight Se+1.14- and one S2- atom. There are a spread of La–Se bond distances ranging from 3.01–3.34 Å. The La–S bond length is 3.03 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.31 Å. There are one shorter (2.98 Å) and one longer (3.11 Å) La–S bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.30 Å. There are one shorter (2.97 Å) and one longer (3.21 Å) La–S bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the third Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the sixth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the seventh Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. S2- is bonded to five La+2.50+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(Se2S)2 by Materials Project

Fe3(Se2S)2 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five Se+0.50- and one S2- atom to form FeSe5S octahedra that share corners with eight FeSe4S2 octahedra and edges with two equivalent FeSe5S octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are four shorter (2.35 Å) and one longer (2.37 Å) Fe–Se bond lengths. The Fe–S bond length is 2.26 Å. In the second Fe2+ site, Fe2+ is bonded to four Se+0.50- and two S2- atoms to form a mixture of corner and edge-sharing FeSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.34 Å) and two longer (2.35 Å) Fe–Se bond lengths. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to five Se+0.50- and one S2- atom to form FeSe5S octahedra that share corners with eight FeSe4S2 octahedra and edges with two equivalent FeSe5S octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Se bond distances ranging from 2.34–2.36 Å. The Fe–S bond length is 2.23 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Se+0.50- and two equivalent S2- atoms to form FeSe4S2 octahedra that share corners with eight FeSe5S octahedra and edges with two equivalent FeSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.33–2.37 Å. Both Fe–S bond lengths are 2.29 Å. In the fifth Fe2+ site, Fe2+ is bonded to four Se+0.50- and two equivalent S2- atoms to form FeSe4S2 octahedra that share corners with eight FeSe5S octahedra and edges with two equivalent FeSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Se bond distances ranging from 2.33–2.37 Å. Both Fe–S bond lengths are 2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to two Se+0.50- and four S2- atoms to form FeSe2S4 octahedra that share corners with eight FeSe5S octahedra and edges with two equivalent FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.33 Å) and one longer (2.35 Å) Fe–Se bond lengths. There are two shorter (2.30 Å) and two longer (2.31 Å) Fe–S bond lengths. There are eight inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to three Fe2+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to three Fe2+ and one S2- atom. The Se–S bond length is 2.55 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fifth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the sixth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the seventh Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the eighth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ and one Se+0.50- atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5(AlSe4)2 by Materials Project

Mg5(AlSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, and an edgeedge with one AlSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.57–3.06 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.23 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–3.37 Å. In the fourth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe4 tetrahedra, and edges with two AlSe5 trigonal bipyramids. There are a spread of Mg–Se bond distances ranging from 2.56–3.09 Å. In the fifth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–2.87 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.63–2.73 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–2.83 Å. In the eighth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.65 Å. In the ninth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.53–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with four MgSe5 square pyramids, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and a faceface with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.56–2.87 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.69 Å. In the twelfth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.57–2.91 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.64 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.61–3.26 Å. In the fifteenth Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.79 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.54–2.72 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–3.00 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.55–2.70 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.55–3.09 Å. In the twentieth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.50–2.79 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, edges with two MgSe5 square pyramids, and a faceface with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.52–2.67 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.39–2.51 Å. In the third Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.63–2.93 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two MgSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.39–2.46 Å. In the fifth Al3+ site, Al3+ is bonded to five Se2- atoms to form distorted AlSe5 trigonal bipyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.85 Å. In the sixth Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.43–2.66 Å. In the seventh Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, corners with two AlSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.51 Å. In the eighth Al3+ site, Al3+ is bonded to four Se2- atoms to form distorted AlSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.46 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mg2+, one Al3+, and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted SeMg3Al trigonal pyramids that share a cornercorner with one SeMg3Al tetrahedra and a cornercorner with one SeMg2Al2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Mg2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+, one Al3+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mg2+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted corner-sharing SeMg3Al tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mg2+ and two Al3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one Al3+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirtieth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirty-first Se2- site, Se2- is bonded to two Mg2+ and two Al3+ atoms to form distorted corner-sharing SeMg2Al2 trigonal pyramids. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Hf3Se14 by Materials Project

Cs4Hf3Se14 crystallizes in the monoclinic C2/c 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+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.21 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Se+1.14- atoms to form distorted HfSe7 pentagonal bipyramids that share an edgeedge with one HfSe7 pentagonal bipyramid and a faceface with one HfSe8 hexagonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.57–2.86 Å. In the second Hf4+ site, Hf4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing HfSe8 hexagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.71–2.82 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Hf4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.86 Å. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Hf4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and two Se+1.14- atoms. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiSe4 by Materials Project

NaTiSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form distorted face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.40–2.86 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.45–2.79 Å. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Se+1.25- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fifth Se+1.25- site, Se+1.25- is bonded to three Na1+ and two Ti4+ atoms to form distorted edge-sharing SeNa3Ti2 square pyramids. In the sixth Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7Se8F35 by Materials Project

Sb7Se8F35 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.00 Å. In the fourth Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.33 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two equivalent Se and four F1- atoms. Both Se–Se bond lengths are 2.32 Å. There are a spread of Se–F bond distances ranging from 2.74–3.06 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to two equivalent Se and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.77–3.04 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two equivalent Se and two F1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–Se bond lengths. There are one shorter (2.70 Å) and one longer (2.78 Å) Se–F bond lengths. In the fourth Se site, Se is bonded in a 5-coordinate geometry to two equivalent Se and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.72–3.10 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni5(Mo3Se4)8 by Materials Project

Ni5(Mo3Se4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and edges with two NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with four NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. In the ninth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. In the tenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the eleventh Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.72 Å. In the thirteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the fifteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.59–2.73 Å. In the sixteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the seventeenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the eighteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the nineteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twentieth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the twenty-first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the twenty-second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.57–2.76 Å. In the twenty-third Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and edges with two NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the twenty-fourth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.34–2.47 Å. In the second Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.49 Å. In the third Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.34–2.46 Å. In the fourth Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.48 Å. In the fifth Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.49 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.25+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.25+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAs(SeF3)2 by Materials Project

AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond length is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir2(Se3Br2)3 by Materials Project

Ir2(Se3Br2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+1.11- and three Br atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir–Se bond lengths. There are a spread of Ir–Br bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent Se+1.11- and two equivalent Br atoms. Both Se–Br bond lengths are 3.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Se+1.11- and two Br atoms. There are one shorter (3.17 Å) and one longer (3.51 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ and one Se+1.11- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. In the third Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(MoSe)6 by Materials Project

KIn(MoSe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.21 Å) and two longer (3.22 Å) K–Se bond lengths. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.66 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.62–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. The Mo–Mo bond length is 2.66 Å. There are a spread of Mo–Se bond distances ranging from 2.65–2.72 Å. In the sixth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.16 Å) and two longer (3.17 Å) In–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the fifth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the sixth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2VFeSe10 by Materials Project

FeVNb2Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeVNb2Se10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. V2+ is bonded to six Se+1.40- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.69 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.47 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent V2+ and one Fe2+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one V2+ and two equivalent Fe2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded to three Nb5+ and one V2+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V2+ atoms. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3FeSe10 by Materials Project

FeNb3Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeNb3Se10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.77 Å. In the third Nb4+ site, Nb4+ is bonded to six Se+1.40- atoms to form distorted NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.82 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.48 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.40- site, Se+1.40- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fourth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Nb4+ and two equivalent Fe2+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗