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DOE OSTI2020

Materials Data on U2(Mo3Se4)5 by Materials Project

U2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. In the second U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.09 Å. There are fifteen inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.78 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fourth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the sixth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. In the seventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the eighth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the ninth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the tenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the eleventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the thirteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.27+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Pd8Se9 by Materials Project

Pd8Hg3Se9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Hg and five Se atoms to form distorted PdHgSe5 octahedra that share a cornercorner with one SeHgPd3 tetrahedra and edges with two equivalent PdHgSe5 octahedra. The Pd–Hg bond length is 2.89 Å. There are four shorter (2.55 Å) and one longer (2.65 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Hg and four Se atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Pd–Hg bond lengths. There are a spread of Pd–Se bond distances ranging from 2.53–2.58 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to one Hg and five Se atoms. The Pd–Hg bond length is 2.76 Å. There are a spread of Pd–Se bond distances ranging from 2.53–3.04 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to four Pd and one Se atom. The Hg–Se bond length is 2.65 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded to four Pd atoms to form distorted SePd4 trigonal pyramids that share corners with three equivalent SeHgPd3 tetrahedra, corners with three equivalent SePd4 trigonal pyramids, and edges with two equivalent SePd4 trigonal pyramids. In the fourth Se site, Se is bonded to three Pd and one Hg atom to form SeHgPd3 tetrahedra that share a cornercorner with one PdHgSe5 octahedra and corners with six equivalent SePd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGeSe by Materials Project

ThGeSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the second Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the third Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. All Se–Th bond lengths are 3.03 Å. In the fourth Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. The Se–Th bond length is 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In23Se28 by Materials Project

In23Se28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.72–2.97 Å. In the second In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.69–2.98 Å. In the third In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.67–2.91 Å. In the fourth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fifth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the sixth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.71–2.97 Å. In the seventh In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.69 Å) and one longer (2.81 Å) In–Se bond lengths. In the eighth In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.79 Å) In–Se bond lengths. In the ninth In+2.43+ site, In+2.43+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) In–Se bond lengths. In the tenth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–2.84 Å. In the eleventh In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.78–2.83 Å. In the twelfth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent InSe5 square pyramids, edges with four InSe6 octahedra, and an edgeedge with one InSe5 square pyramid. There are a spread of In–Se bond distances ranging from 2.75–2.84 Å. In the thirteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fourteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) In–Se bond lengths. In the fifteenth In+2.43+ site, In+2.43+ is bonded to five Se2- atoms to form distorted InSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–Se bond distances ranging from 2.67–3.39 Å. In the sixteenth In+2.43+ site, In+2.43+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.17–3.55 Å. In the seventeenth In+2.43+ site, In+2.43+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 3.09–3.20 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the fifth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to four In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to five In+2.43+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the thirteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fifteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the sixteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the nineteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Si5Se28 by Materials Project

Nd12Si5Se28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.20 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.91–3.19 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.91–3.20 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.18 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.92–3.18 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.22 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.29 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.34 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.33 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.91–3.28 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.34 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.91–3.28 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.27–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.27–2.32 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.28–2.31 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.27–2.31 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.50–2.59 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the third Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the fourth Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to four Nd3+ atoms to form distorted corner-sharing SeNd4 trigonal pyramids. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form distorted SeNd3Si trigonal pyramids that share corners with three SeNd3Si tetrahedra, a cornercorner with one SeNd4 trigonal pyramid, and an edgeedge with one SeNd3Si trigonal pyramid. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the sixteenth Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNd3Si trigonal pyramids. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRe3Se4O11 by Materials Project

(SrRe3(Se2O5)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one SrRe3(Se2O5)2 sheet oriented in the (0, 1, 0) direction. In the SrRe3(Se2O5)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.50 Å. The Re–O bond length is 1.71 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.54 Å. The Re–O bond length is 1.70 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the second Se site, Se is bonded in a 3-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 2.93 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the fourth Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one Se atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Re+6.67+, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAs(SeF2)3 by Materials Project

AgAs(SeF2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgAs(SeF2)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six Se atoms. There are four shorter (2.98 Å) and two longer (3.04 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to two equivalent Se and eight F1- atoms. Both Ag–Se bond lengths are 2.74 Å. There are four shorter (2.74 Å) and four longer (3.15 Å) Ag–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Ag1+ and two equivalent Se atoms. Both Se–Se bond lengths are 2.40 Å. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, two Se, and one F1- atom. The Se–Se bond length is 2.36 Å. The Se–F bond length is 3.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+, one As5+, and one Se atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb2(SeCl2)2 by Materials Project

AlSb2(SeCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb2(SeCl2)2 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. There are four inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a T-shaped geometry to two equivalent Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.71 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.13 Å. In the second Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.12 Å. In the third Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to two Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.69 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.18 Å. In the fourth Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.08 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to three Sb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Sb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeSe by Materials Project

TeSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TeSe cluster. there are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.67 Å. In the second Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.65 Å. In the third Te site, Te is bonded in a water-like geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Te–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom. The Se–Se bond length is 2.45 Å. In the second Se site, Se is bonded in a water-like geometry to two Te atoms. In the third Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSe by Materials Project

ZrSe crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.68–2.75 Å. In the second Zr2+ site, Zr2+ is bonded to five Se2- atoms to form distorted corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the third Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.70–3.12 Å. In the fourth Zr2+ site, Zr2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.66–2.76 Å. In the fifth Zr2+ site, Zr2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.62–2.74 Å. In the sixth Zr2+ site, Zr2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.61–2.64 Å. In the seventh Zr2+ site, Zr2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.62–2.75 Å. In the eighth Zr2+ site, Zr2+ is bonded to six Se2- atoms to form corner-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Zr–Se bond distances ranging from 2.62–2.85 Å. In the ninth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.73–3.05 Å. In the tenth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–3.21 Å. In the eleventh Zr2+ site, Zr2+ is bonded to six Se2- atoms to form distorted ZrSe6 pentagonal pyramids that share corners with four equivalent ZrSe6 pentagonal pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.72–3.07 Å. In the twelfth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.65–3.05 Å. In the thirteenth Zr2+ site, Zr2+ is bonded to six Se2- atoms to form distorted ZrSe6 octahedra that share corners with four equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 pentagonal pyramids, and edges with six ZrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Zr–Se bond distances ranging from 2.66–2.82 Å. In the fourteenth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.73–3.05 Å. In the fifteenth Zr2+ site, Zr2+ is bonded to five Se2- atoms to form ZrSe5 square pyramids that share corners with four equivalent ZrSe5 square pyramids, edges with four equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 pentagonal pyramids, and edges with two equivalent ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.86 Å. In the sixteenth Zr2+ site, Zr2+ is bonded to five Se2- atoms to form ZrSe5 square pyramids that share corners with four equivalent ZrSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, edges with four equivalent ZrSe6 pentagonal pyramids, and edges with two equivalent ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the second Se2- site, Se2- is bonded in a square co-planar geometry to four Zr2+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr2+ atoms. In the fifth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted corner-sharing SeZr6 pentagonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Zr2+ atoms. In the seventh Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 pentagonal pyramids that share corners with five SeZr6 pentagonal pyramids and edges with four equivalent SeZr5 square pyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the tenth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 octahedra that share corners with four equivalent SeZr6 octahedra, edges with four equivalent SeZr6 octahedra, and edges with two equivalent SeZr5 square pyramids. The corner-sharing octahedra tilt angles range from 16–33°. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Zr2+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Zr2+ atoms to form distorted SeZr5 square pyramids that share corners with four equivalent SeZr5 square pyramids and edges with four equivalent SeZr6 pentagonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Zr2+ atoms. In the fifteenth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 octahedra that share corners with four equivalent SeZr6 octahedra, edges with four equivalent SeZr6 octahedra, and edges with two equivalent SeZr5 square pyramids. The corner-sharing octahedra tilt angles range from 25–27°. In the sixteenth Se2- site, Se2- is bonded to five Zr2+ atoms to form distorted SeZr5 square pyramids that share corners with four equivalent SeZr5 square pyramids and edges with four SeZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Se3 by Materials Project

Al2Se3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are one shorter (2.43 Å) and three longer (2.44 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–Se bond lengths. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.69 Å. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.69 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are one shorter (2.43 Å) and three longer (2.44 Å) Al–Se bond lengths. In the seventh Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.69 Å. In the eighth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.70 Å. In the ninth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.70 Å. In the tenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.61 Å. In the eleventh Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.62 Å. In the twelfth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.69 Å. In the thirteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.62 Å. In the fourteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.70 Å. In the fifteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are two shorter (2.50 Å) and four longer (2.61 Å) Al–Se bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.70 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the third Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the nineteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-first Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPSe6 by Materials Project

CsPSe6 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 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.95–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) P–Se bond lengths. There are twelve inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.52 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.53 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the seventh Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one P5+, and two Se1- atoms. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the ninth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the tenth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the eleventh Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the twelfth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSe3 by Materials Project

KSe3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent K and two Se atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one Se atom. The Se–Se bond length is 2.35 Å. In the third Se site, Se is bonded in a 4-coordinate geometry to two equivalent K and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSe3 by Materials Project

KSe3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.89 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to three equivalent K and two Se atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent K and two Se atoms. The Se–Se bond length is 2.69 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three equivalent K and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Co2(SeO3)3 by Materials Project

K2Co2(SeO3)3 crystallizes in the orthorhombic Cmc2_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 O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.95–2.98 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.21 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co3+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Co3+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Co3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co3+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one Co3+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co3+, and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(MoSe)3 by Materials Project

In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three 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 two shorter (2.67 Å) and four longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 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 (2.67 Å) and two longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 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 a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.31 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the third 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 Th2Se5 by Materials Project

Th2Se5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten Se+1.60- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.24 Å. There are three inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to four equivalent Th4+ and one Se+1.60- atom. The Se–Se bond length is 2.91 Å. In the second Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two Se+1.60- atoms. The Se–Se bond length is 2.59 Å. In the third Se+1.60- site, Se+1.60- is bonded to four equivalent Th4+ atoms to form distorted corner-sharing SeTh4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se4 by Materials Project

Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.54 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.49–2.89 Å. In the third Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.59–2.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms.

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