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DOE OSTI2020

Materials Data on K2Th(PSe3)3 by Materials Project

K2Th(PSe3)3 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 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.00 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 3.56–3.89 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 3.44–3.93 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.22 Å. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.23 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3(O5F3)2 by Materials Project

Pr4Se3(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.83 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.64 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.76 Å. There are two shorter (2.44 Å) and one longer (2.51 Å) Pr–F bond lengths. There are two 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. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pr4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Se5 by Materials Project

Ni6Se5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with ten NiSe5 trigonal bipyramids, edges with four NiSe5 trigonal bipyramids, and a faceface with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.39–2.49 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with ten NiSe5 trigonal bipyramids, and edges with five NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.34–2.57 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with eight NiSe5 trigonal bipyramids, and edges with six NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.34–2.50 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with two equivalent NiSe4 tetrahedra, corners with six NiSe5 trigonal bipyramids, edges with two NiSe4 tetrahedra, edges with four NiSe5 trigonal bipyramids, and a faceface with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.37–2.68 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ni–Se bond distances ranging from 2.38–2.80 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with six NiSe5 trigonal bipyramids, an edgeedge with one NiSe4 tetrahedra, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.31–2.37 Å. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent NiSe5 square pyramids, corners with three NiSe4 tetrahedra, corners with four equivalent NiSe5 trigonal bipyramids, edges with three equivalent NiSe5 square pyramids, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.32–2.49 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 trigonal bipyramids that share corners with eight NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with two equivalent NiSe5 trigonal bipyramids, edges with two NiSe5 square pyramids, and edges with two equivalent NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.40–2.53 Å. In the ninth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with three NiSe5 square pyramids, corners with nine NiSe5 trigonal bipyramids, and edges with two NiSe4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Ni–Se bond lengths. In the tenth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 trigonal bipyramids that share corners with seven NiSe4 tetrahedra, corners with four NiSe5 trigonal bipyramids, edges with two NiSe5 square pyramids, an edgeedge with one NiSe4 tetrahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.38–2.46 Å. In the eleventh Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 square pyramids that share corners with two equivalent NiSe5 square pyramids, corners with four NiSe4 tetrahedra, corners with four equivalent NiSe5 trigonal bipyramids, edges with three equivalent NiSe5 square pyramids, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.32–2.63 Å. In the twelfth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with eight NiSe5 trigonal bipyramids, an edgeedge with one NiSe4 tetrahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.28–2.35 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Ni+1.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Ni+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Ni+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Se5 by Materials Project

Na4Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Na–Se bond distances ranging from 2.99–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Na–Se bond distances ranging from 2.95–3.29 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Na–Se bond distances ranging from 3.07–3.28 Å. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–Se bond distances ranging from 3.03–3.17 Å. In the sixth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.01–3.38 Å. In the seventh Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Se bond distances ranging from 3.01–3.23 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.66 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Ge–Se bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.49 Å) Ge–Se bond lengths. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.48 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.34–2.48 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the second Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–89°. In the third Se2- site, Se2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted edge and corner-sharing SeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–90°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the sixth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the seventh Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 9–92°. In the eighth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the ninth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the tenth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–88°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U(PSe3)3 by Materials Project

K2U(PSe3)3 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 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.89 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 3.53–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–4.00 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.96–3.21 Å. In the second U3+ site, U3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.94–3.30 Å. There are six inequivalent P+4.33+ sites. In the first P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.24 Å. In the second P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the third P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.23 Å. In the fourth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.28 Å. In the fifth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. In the sixth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.33+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+4.33+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one U3+, and one P+4.33+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two U3+ and one P+4.33+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P+4.33+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.33+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(SeO3)3 by Materials Project

Ce2(SeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.82 Å. There are two 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. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Sm2Se11)2 by Materials Project

Yb11(Sm2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.57 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.16 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.84–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–Se bond distances ranging from 2.83–3.15 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with three equivalent YbSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Yb–Se bond distances ranging from 2.74–3.36 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent SeYb3Sm2Se octahedra and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.80 Å) and four longer (3.06 Å) Yb–Se bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.22 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 tetrahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form SeYb4 tetrahedra that share corners with four SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 83–84°. In the third Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share a cornercorner with one YbSe6 octahedra, corners with four SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with four SeYb3Sm2Se octahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–80°. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with two equivalent SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with three SeYb3Sm2Se octahedra, corners with six SeYb4 tetrahedra, and an edgeedge with one SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 22–32°. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share corners with two equivalent YbSe6 octahedra, corners with two equivalent SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with three SeYb3Sm2Se octahedra, and edges with three SeYb3Sm tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom. In the eleventh Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted corner and edge-sharing SeYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo2Cu3Se5 by Materials Project

CsHo2Cu3Se5 crystallizes in the triclinic P1 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.67 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.83–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.93 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.48–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Cu–Se bond distances ranging from 2.48–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.54 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the tenth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3 by Materials Project

Sc2Se3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sc2Se3 sheet oriented in the (1, -1, 1) direction. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.26–2.50 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.23–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.20–2.56 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.21–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.21 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.20 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sc3+ and two Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) Se–Se bond lengths. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. The Se–Se bond length is 2.29 Å. In the sixth Se2- site, Se2- is bonded in a distorted linear geometry to two Sc3+ and two Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V23Se40 by Materials Project

V23Se40 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent V+3.48+ sites. In the first V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.40–2.72 Å. In the second V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–Se bond distances ranging from 2.51–2.60 Å. In the third V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.66 Å. In the fourth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Se bond distances ranging from 2.47–2.62 Å. In the fifth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are one shorter (2.56 Å) and five longer (2.58 Å) V–Se bond lengths. In the sixth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are five shorter (2.53 Å) and one longer (2.59 Å) V–Se bond lengths. In the seventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.41–2.71 Å. In the eighth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. All V–Se bond lengths are 2.54 Å. In the ninth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.62 Å. In the tenth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–Se bond distances ranging from 2.50–2.57 Å. In the eleventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.39–2.71 Å. In the twelfth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.54 Å) and four longer (2.58 Å) V–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three V+3.48+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+3.48+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.48+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eighteenth Se2- site, Se2- is bonded to four V+3.48+ atoms to form distorted corner-sharing SeV4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SeNO4 by Materials Project

H6Se3(NO5)2NO2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules and two H6Se3(NO5)2 clusters. In each H6Se3(NO5)2 cluster, N is bonded in a distorted trigonal planar geometry to two H and one O atom. There is one shorter (1.04 Å) and one longer (1.73 Å) N–H bond length. The N–O bond length is 1.33 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one N atom. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.63 Å) and two longer (1.78 Å) Se–O bond length. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a water-like geometry to one H and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a water-like geometry to one H and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2SeO4 by Materials Project

NaH2SeO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.67 Å) and two longer (1.81 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one H, and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSeO3 by Materials Project

LuSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.12–2.45 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.07–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Lu and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Lu atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSeO3 by Materials Project

TmSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted edge-sharing TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.14–2.46 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.41 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Tm and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tm atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySeO3 by Materials Project

DySeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted edge-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.17–2.48 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.47 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Dy and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Dy atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Dy and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSeO3 by Materials Project

YSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.49 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.47 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Y and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(ThSe3)2 by Materials Project

K(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se+1.50- atoms. All K–Se bond lengths are 3.47 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(ThSe3)2 by Materials Project

Rb(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se+1.50- atoms to form distorted face-sharing RbSe8 hexagonal bipyramids. All Rb–Se bond lengths are 3.59 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra.

36 MATERIALS SCIENCE↗