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DOE OSTI2020

Materials Data on Cu2Mo3Se4 by Materials Project

Mo3Cu2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.67 Å. In the second Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.62–2.65 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.75 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo2+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2PbSe4 by Materials Project

PbGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.19–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.24 Å) and four longer (3.27 Å) Pb–Se bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.25 Å) and four longer (3.28 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ga3+ and two Pb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Ga3+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(PSe4)2 by Materials Project

Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Se5O13 by Materials Project

Sm2Se5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sm2Se5O13 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.64 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.70 Å. There are five inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Se4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2Ag3Se8 by Materials Project

K3Ta2Ag3Se8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.60 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.80 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with three AgSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.46 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.69 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ta5+, and two Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ta5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GeAsSe5 by Materials Project

Cs3GeAsSe5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.20 Å. In the third Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent GeSe4 tetrahedra, edges with two equivalent CsSe7 pentagonal bipyramids, and edges with two equivalent GeSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent CsSe7 pentagonal bipyramids and edges with two equivalent CsSe7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.48 Å) Ge–Se bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.52 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mo15Se17 by Materials Project

Cs3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.97 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuSnSe4 by Materials Project

Na3CuSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four equivalent NaSe5 square pyramids, corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, corners with five equivalent NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, edges with two equivalent CuSe4 tetrahedra, edges with two equivalent SnSe4 tetrahedra, an edgeedge with one NaSe5 trigonal bipyramid, and a faceface with one NaSe5 square pyramid. There are a spread of Na–Se bond distances ranging from 3.00–3.32 Å. In the second Na1+ site, Na1+ is bonded to five Se2- atoms to form NaSe5 trigonal bipyramids that share corners with five equivalent NaSe6 octahedra, corners with two equivalent NaSe5 square pyramids, a cornercorner with one CuSe4 tetrahedra, corners with five equivalent SnSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, edges with two equivalent NaSe5 square pyramids, edges with two equivalent CuSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Na–Se bond distances ranging from 2.96–3.17 Å. In the third Na1+ site, Na1+ is bonded to five Se2- atoms to form NaSe5 square pyramids that share corners with four equivalent NaSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, corners with three equivalent SnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe5 square pyramid, an edgeedge with one CuSe4 tetrahedra, an edgeedge with one SnSe4 tetrahedra, edges with two equivalent NaSe5 trigonal bipyramids, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 34–67°. There are a spread of Na–Se bond distances ranging from 2.96–3.25 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with three equivalent NaSe5 square pyramids, corners with two equivalent SnSe4 tetrahedra, a cornercorner with one NaSe5 trigonal bipyramid, edges with two equivalent NaSe6 octahedra, an edgeedge with one NaSe5 square pyramid, an edgeedge with one SnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Cu–Se bond distances ranging from 2.42–2.66 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with three equivalent NaSe5 square pyramids, corners with two equivalent CuSe4 tetrahedra, corners with five equivalent NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, an edgeedge with one NaSe5 square pyramid, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are three shorter (2.57 Å) and one longer (2.58 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+, one Cu1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+, one Cu1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded to four Na1+, one Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeNa4CuSn pentagonal pyramids. In the fourth Se2- site, Se2- is bonded to four Na1+, one Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeNa4CuSn pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaSn3Se8 by Materials Project

K3NaSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.41 Å) and four longer (3.55 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.68 Å. Na1+ is bonded to four equivalent Se2- atoms to form distorted NaSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one NaSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.66 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Cd4Sn3Se13 by Materials Project

K6Cd4Sn3Se13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.38 Å) and two longer (3.59 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.29 Å) and two longer (3.63 Å) K–Se bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.71 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.71 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four CdSe4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.58 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Cd2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cd2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to two equivalent K1+, one Cd2+, and one Sn4+ atom to form distorted SeK2CdSn trigonal pyramids that share a cornercorner with one SeCd4 tetrahedra and corners with two equivalent SeK2CdSn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2Se by Materials Project

KNb2Se is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Se atoms. All K–Nb bond lengths are 2.93 Å. All K–Se bond lengths are 3.38 Å. Nb is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Se atoms. All Nb–Se bond lengths are 2.93 Å. Se is bonded in a distorted body-centered cubic geometry to six equivalent K and eight equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReSn2Se by Materials Project

ReSn2Se crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Re–Sn bond lengths are 2.97 Å. All Re–Se bond lengths are 2.97 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sn and four equivalent Se atoms to form distorted edge-sharing SnSn4Se4 tetrahedra. All Sn–Sn bond lengths are 2.97 Å. All Sn–Se bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms. Se is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Si(AgSe3)2 by Materials Project

Ag2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.68 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAs2Se3 by Materials Project

CsAs2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–3.94 Å. There are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) As–Se bond lengths. In the second As+2.50+ site, As+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.47 Å) As–Se bond lengths. In the third As+2.50+ site, As+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one As+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3LuSe6 by Materials Project

LuCe3Se6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share edges with two equivalent LuSe6 octahedra and edges with four equivalent CeSe7 pentagonal bipyramids. There are two shorter (2.78 Å) and four longer (2.80 Å) Lu–Se bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent CeSe7 pentagonal bipyramids and edges with two equivalent LuSe6 octahedra. There are two shorter (2.68 Å) and four longer (2.82 Å) Lu–Se bond lengths. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.31 Å. In the second Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share a cornercorner with one LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with two equivalent CeSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ce–Se bond distances ranging from 2.89–3.11 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.19 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu2 trigonal bipyramids that share corners with two equivalent SeCe4Lu square pyramids, corners with nine SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, an edgeedge with one SeCe4Lu square pyramid, edges with four SeCe3Lu2 trigonal bipyramids, and edges with two equivalent SeCe3Lu trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu2 trigonal bipyramids that share corners with eight SeCe3Lu2 trigonal bipyramids, corners with three equivalent SeCe3Lu trigonal pyramids, edges with four equivalent SeCe4Lu square pyramids, and edges with three SeCe3Lu2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Lu3+ and four Ce3+ atoms to form distorted SeCe4Lu square pyramids that share a cornercorner with one SeCe4Lu square pyramid, corners with six SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, edges with two equivalent SeCe4Lu square pyramids, and edges with six SeCe3Lu2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu trigonal pyramids that share corners with two equivalent SeCe4Lu square pyramids, corners with seven SeCe3Lu2 trigonal bipyramids, corners with three equivalent SeCe3Lu trigonal pyramids, edges with two equivalent SeCe3Lu2 trigonal bipyramids, and a faceface with one SeCe5 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the sixth Se2- site, Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 trigonal bipyramids that share corners with four equivalent SeCe4Lu square pyramids, corners with five SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, an edgeedge with one SeCe4Lu square pyramid, edges with five SeCe3Lu2 trigonal bipyramids, and a faceface with one SeCe3Lu trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3LuSe6 by Materials Project

LuLa3Se6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share edges with two equivalent LuSe6 octahedra and edges with four equivalent LaSe7 pentagonal bipyramids. There are two shorter (2.81 Å) and four longer (2.83 Å) Lu–Se bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LaSe7 pentagonal bipyramids and edges with two equivalent LuSe6 octahedra. There are two shorter (2.70 Å) and four longer (2.86 Å) Lu–Se bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. In the third La3+ site, La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share a cornercorner with one LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with two equivalent LaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of La–Se bond distances ranging from 2.96–3.16 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and three La3+ atoms to form distorted SeLa3Lu2 trigonal bipyramids that share corners with eight SeLa3Lu2 trigonal bipyramids, corners with three equivalent SeLa3Lu trigonal pyramids, edges with four equivalent SeLa4Lu square pyramids, and edges with three SeLa3Lu2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa4Lu square pyramids, corners with five SeLa3Lu2 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, an edgeedge with one SeLa4Lu square pyramid, edges with five SeLa3Lu2 trigonal bipyramids, and a faceface with one SeLa3Lu trigonal pyramid. In the third Se2- site, Se2- is bonded to two equivalent Lu3+ and three La3+ atoms to form distorted SeLa3Lu2 trigonal bipyramids that share corners with two equivalent SeLa4Lu square pyramids, corners with nine SeLa3Lu2 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, an edgeedge with one SeLa4Lu square pyramid, edges with four SeLa5 trigonal bipyramids, and edges with two equivalent SeLa3Lu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to one Lu3+ and three La3+ atoms to form distorted SeLa3Lu trigonal pyramids that share corners with two equivalent SeLa4Lu square pyramids, corners with seven SeLa3Lu2 trigonal bipyramids, corners with three equivalent SeLa3Lu trigonal pyramids, edges with two equivalent SeLa3Lu2 trigonal bipyramids, and a faceface with one SeLa5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to one Lu3+ and four La3+ atoms to form distorted SeLa4Lu square pyramids that share a cornercorner with one SeLa4Lu square pyramid, corners with six SeLa5 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, edges with two equivalent SeLa4Lu square pyramids, and edges with six SeLa3Lu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4Cu3Se8 by Materials Project

Cr4Cu3Se8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with nine CuSe4 tetrahedra and edges with two equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.52–2.57 Å. In the second Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–2.75 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.39 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (2.35 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.41 Å) and two longer (2.44 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms. In the third Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2USe4 by Materials Project

UCe2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Se atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent CeSe8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.11 Å) U–Se bond lengths. Ce is bonded to eight equivalent Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. Se is bonded to two equivalent U and four equivalent Ce atoms to form a mixture of distorted edge, face, and corner-sharing SeCe4U2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗