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DOE OSTI2020

Materials Data on Na6BSe5O21 by Materials Project

(Na6B(SeO4)5)2O2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four water molecules and one Na6B(SeO4)5 framework. In the Na6B(SeO4)5 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with six SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six SeO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. All B–O bond lengths are 1.48 Å. In the second B site, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. In the second Se site, Se is bonded to four equivalent O atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids. All Se–O bond lengths are 1.68 Å. In the third Se site, Se is bonded to four equivalent O atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Se–O bond lengths are 1.67 Å. In the fourth Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–69°. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one Se atom. In the fourth O site, O is bonded to three Na and one Se atom to form distorted edge-sharing ONa3Se tetrahedra. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one B, and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPSe3 by Materials Project

KPSe3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.95 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.64 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–4.00 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.68 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.70 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.62 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.38 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.37 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.39 Å) P–Se bond lengths. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.37 Å. In the seventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the eighth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.37 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the ninth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se2- atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three K1+ and one P5+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the twenty-first Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11Se20 by Materials Project

U11Se20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.21 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.17 Å. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.24 Å. In the sixth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the seventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the eighth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the ninth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.16 Å. In the tenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. In the eleventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twelfth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the thirteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the fifteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.23 Å. In the sixteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the seventeenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.17 Å. In the eighteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the nineteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the twentieth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the twenty-first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twenty-second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. There are forty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the fifth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the tenth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the sixteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the nineteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-seventh Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the twenty-eighth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the twenty-ninth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-fourth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-seventh Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-eighth Se2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SeO4)3 by Materials Project

Sb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.35 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.32 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ge(SeO)4 by Materials Project

K4Ge(SeO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.82 Å. In the second K1+ site, K1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se and three O2- atoms. The K–Se bond length is 3.24 Å. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to four Se and two O2- atoms. There are two shorter (3.28 Å) and two longer (3.42 Å) K–Se bond lengths. There are one shorter (2.69 Å) and one longer (3.19 Å) K–O bond lengths. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.33 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three K1+ and one Ge4+ atom. In the second Se site, Se is bonded in a distorted single-bond geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.79 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.78 Å. In the fourth Se site, Se is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2H5(SeO4)3 by Materials Project

In2H5(SeO4)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2H5(SeO4)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two equivalent H1+ and four O2- atoms to form InH2O4 octahedra that share corners with four SeO4 tetrahedra. Both In–H bond lengths are 1.69 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) In–O bond lengths. In the second In+2.50+ site, In+2.50+ is bonded in a rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.70 Å. There are a spread of In–O bond distances ranging from 2.13–2.16 Å. In the third In+2.50+ site, In+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.56 Å) In–O bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one In+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In+2.50+ atom. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH2O4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.64–1.79 Å. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH2O4 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeO4 by Materials Project

RbSeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.33 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.54 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.53 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.72 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.72 Å) Se–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to two Rb and one Se atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Rb and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Se3O16 by Materials Project

Pr2Se3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.77 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.73 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the ninth O site, O is bonded in a water-like geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Pr and one Se atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.96 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4PSe3O16 by Materials Project

K4PSe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K and one Se atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Se atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three K and one Se atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ta11(CoSe4)2 by Materials Project

Ta11Co2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.50 Å. There are one shorter (2.56 Å) and two longer (2.75 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.87 Å. There are two shorter (2.64 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.56 Å. There are one shorter (2.71 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.76 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Co and two equivalent Se atoms. Both Ta–Co bond lengths are 2.77 Å. Both Ta–Se bond lengths are 2.71 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(FeSe4)2 by Materials Project

Ta11Fe2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.47 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.92 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.57 Å. There are two shorter (2.71 Å) and one longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.90 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.75 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.50 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Fe and two equivalent Se atoms. Both Ta–Fe bond lengths are 2.75 Å. Both Ta–Se bond lengths are 2.73 Å. Fe is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(NiSe4)2 by Materials Project

Ta11Ni2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.56 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.82 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.56 Å. There are one shorter (2.68 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.84 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.50 Å. There are one shorter (2.62 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Se atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–Se bond lengths are 2.73 Å. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4P2Se9 by Materials Project

Rb4P2Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.91 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Rb1+, one P4+, and one Se+1.33- atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4P2Se9 by Materials Project

Cs4P2Se9 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 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.15 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Cs1+ and one P4+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Cs1+, one P4+, and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(SiSe4)2 by Materials Project

Ta11(SiSe4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.58 Å. There are one shorter (2.67 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.57 Å. There are one shorter (2.55 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.79 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Si and two equivalent Se atoms. Both Ta–Si bond lengths are 2.74 Å. Both Ta–Se bond lengths are 2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta10Si2MoSe8 by Materials Project

Ta10MoSi2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.65 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.91 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.66 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.63–2.82 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.89 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.55 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.78 Å. There are two shorter (2.64 Å) and two longer (2.72 Å) Ta–Se bond lengths. Mo is bonded to eight Ta, two equivalent Si, and two equivalent Se atoms to form face-sharing MoTa8Si2Se2 cuboctahedra. Both Mo–Si bond lengths are 2.72 Å. Both Mo–Se bond lengths are 2.74 Å. Si is bonded in a 9-coordinate geometry to eight Ta and one Mo atom. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Ta and one Mo atom.

36 MATERIALS SCIENCE↗
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Materials Data on KAsSe3O by Materials Project

KAsSe3O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two KAsSe3O sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a rectangular see-saw-like geometry to four Se+0.67+ atoms. There are a spread of As–Se bond distances ranging from 2.43–2.66 Å. In the second As1- site, As1- is bonded to four Se+0.67+ atoms to form corner-sharing AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.45–2.79 Å. There are six inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted linear geometry to two equivalent As1- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a bent 150 degrees geometry to two equivalent As1- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one As1- atom. In the fourth Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one As1- atom. In the fifth Se+0.67+ site, Se+0.67+ is bonded in a distorted water-like geometry to one As1- and one O2- atom. The Se–O bond length is 1.78 Å. In the sixth Se+0.67+ site, Se+0.67+ is bonded in a distorted water-like geometry to one As1- and one O2- atom. The Se–O bond length is 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se+0.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se+0.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3ThSe7 by Materials Project

Ba3ThSe3(Se2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.08 Å. There are four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.43- site, Se+1.43- is bonded to four Ba2+ and one Th4+ atom to form SeBa4Th trigonal bipyramids that share corners with eight equivalent SeBa4Th trigonal bipyramids and edges with three equivalent SeBa3Th2 square pyramids. In the fourth Se+1.43- site, Se+1.43- is bonded to three Ba2+ and two equivalent Th4+ atoms to form distorted SeBa3Th2 square pyramids that share corners with two equivalent SeBa3Th2 square pyramids and edges with six equivalent SeBa4Th trigonal bipyramids.

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