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DOE OSTI2020

Materials Data on Cr10Co4CuSe20 by Materials Project

Cr10Co4CuSe20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CoSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are three shorter (2.50 Å) and three longer (2.62 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.50–2.62 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CoSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are three shorter (2.50 Å) and three longer (2.62 Å) Cr–Se bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent CoSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. In the fifth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.48–2.63 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve CrSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.47 Å) and two longer (2.51 Å) Co–Se bond lengths. In the second Co2+ site, Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve CrSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.48 Å) and four longer (2.51 Å) Co–Se bond lengths. Cu2+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve CrSe6 octahedra, edges with two equivalent CuSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.54 Å) and four longer (2.61 Å) Cu–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Co2+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Cu2+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFe4Cu10(SnSe4)5 by Materials Project

Fe4Cu10Cd(SnSe4)5 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Fe–Se bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. There are two inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.67 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.66 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYb(Mo3Se4)4 by Materials Project

YbLa(Mo3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.17 Å. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.17 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.79 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.81 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4Cu11(SnSe4)5 by Materials Project

Cu11Zn4(SnSe4)5 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with nine CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.64 Å) Sn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.09+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is quartz (alpha)-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the eighth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Se bond lengths. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu7Se4 by Materials Project

TlCu7Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.44 Å) and two longer (2.53 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.56 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.62 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.65 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.65 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five Cu1+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb3Se3S13 by Materials Project

Cu2Pb3Bi8Se3S13 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four S2- atoms to form PbSe2S4 octahedra that share corners with two BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with four BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Pb–Se bond lengths are 3.04 Å. There are a spread of Pb–S bond distances ranging from 2.95–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and six S2- atoms. Both Pb–Se bond lengths are 3.06 Å. There are a spread of Pb–S bond distances ranging from 2.85–3.64 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Bi–Se bond lengths are 2.84 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Bi–Se bond lengths are 2.85 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 8–56°. The Bi–Se bond length is 3.02 Å. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded to two Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are one shorter (2.90 Å) and one longer (3.03 Å) Bi–Se bond lengths. There are two shorter (2.72 Å) and two longer (3.04 Å) Bi–S bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSe2S4 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Bi–S bond distances ranging from 2.69–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSeS5 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.59 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.57 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share corners with two equivalent SBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SBiPb4 square pyramid, edges with two equivalent SeBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SeBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with two equivalent SeBiPb4 square pyramids, corners with three SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with five SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SeBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eleventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the twelfth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the thirteenth S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 square pyramids that share corners with two equivalent SeBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SeBiPb4 square pyramid, edges with two equivalent SBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU2SbSe8 by Materials Project

KU2SbSe8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 2.84–3.45 Å. In the second K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 2.84–3.43 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of U–Se bond distances ranging from 2.21–3.02 Å. In the second U6+ site, U6+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of U–Se bond distances ranging from 2.21–3.02 Å. In the third U6+ site, U6+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of U–Se bond distances ranging from 2.21–3.01 Å. In the fourth U6+ site, U6+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of U–Se bond distances ranging from 2.21–3.01 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 1.99–3.35 Å. In the second Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 1.99–3.35 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to one K1+ and one U6+ atom. In the second Se2- site, Se2- is bonded in a distorted linear geometry to one K1+ and one U6+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two U6+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two U6+, and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted linear geometry to one K1+ and one U6+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one U6+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one U6+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two U6+, and one Sb3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one Sb3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted single-bond geometry to two U6+ and one Sb3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted linear geometry to one K1+ and one U6+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted single-bond geometry to one U6+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one Sb3+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one Sb3+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ag2Sn(PSe3)3 by Materials Project

Rb2Ag2Sn(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.93 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.69 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–2.72 Å. Sn4+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom. In the sixth Se2- site, Se2- is bonded to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom to form distorted edge-sharing SeRb2AgP trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Ag+1.50+, and one P3+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P3+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag+1.50+, and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re3Se4O7 by Materials Project

K2Re3Se4O7 crystallizes in the triclinic P-1 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 one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Cu3Bi8Se15 by Materials Project

Rb3Cu3Bi8Se15 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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.12 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one BiSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–Se bond distances ranging from 2.46–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent BiSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.58 Å) Cu–Se bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with four BiSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–Se bond distances ranging from 2.87–3.11 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Bi–Se bond distances ranging from 2.87–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Bi–Se bond distances ranging from 2.87–3.09 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Bi–Se bond distances ranging from 2.84–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SeRb2CuBi3 octahedra that share corners with four SeRbBi5 octahedra, corners with three SeRbBi4 square pyramids, edges with three SeRbBi5 octahedra, edges with two SeRbBi4 square pyramids, and a faceface with one SeRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+, two Cu1+, and two Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share corners with three SeRb2CuBi3 octahedra, corners with three SeRbBi4 square pyramids, edges with five SeRbBi5 octahedra, and edges with three SeRbBi4 square pyramids. The corner-sharing octahedra tilt angles range from 7–44°. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 square pyramids that share corners with five SeRbBi5 octahedra, corners with three equivalent SeRb2CuBi2 square pyramids, edges with five SeRbBi5 octahedra, and an edgeedge with one SeRbBi4 square pyramid. The corner-sharing octahedra tilt angles range from 3–44°. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Bi3+ atoms. In the seventh Se2- site, Se2- is bonded to two Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SeRb2CuBi3 octahedra that share corners with four SeRbBi5 octahedra, a cornercorner with one SeRbBi4 square pyramid, edges with three SeRbBi5 octahedra, edges with three SeRbBi4 square pyramids, and a faceface with one SeRb2CuBi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–65°. In the eighth Se2- site, Se2- is bonded to two Rb1+, one Cu1+, and two Bi3+ atoms to form distorted SeRb2CuBi2 square pyramids that share corners with two SeRbBi5 octahedra, corners with four SeRbBi4 square pyramids, edges with three SeRbBi5 octahedra, and a faceface with one SeRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 42–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlIn3(CuSe2)4 by Materials Project

In3Al(CuSe2)4 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with five InSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with seven InSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.67 Å) In–Se bond lengths. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7PSe6 by Materials Project

Li7PSe6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra, corners with six LiSe4 tetrahedra, a cornercorner with one LiSe4 trigonal pyramid, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Li–Se bond distances ranging from 2.56–2.74 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two equivalent PSe4 tetrahedra, corners with three equivalent LiSe4 trigonal pyramids, and edges with three LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.55–2.71 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.62–2.89 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–3.29 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, corners with three equivalent LiSe4 trigonal pyramids, and edges with two LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.65 Å. In the sixth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 trigonal pyramids that share corners with two equivalent PSe4 tetrahedra, corners with eight LiSe4 tetrahedra, and edges with two LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.73 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe4 trigonal pyramid, edges with two LiSe4 tetrahedra, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Li–Se bond distances ranging from 2.57–2.64 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with eight LiSe4 tetrahedra and corners with two equivalent LiSe4 trigonal pyramids. There are two shorter (2.22 Å) and two longer (2.23 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Li1+ atoms to form distorted SeLi7 pentagonal bipyramids that share corners with two equivalent SeLi7 pentagonal bipyramids, corners with three equivalent SeLi3P tetrahedra, an edgeedge with one SeLi7 pentagonal bipyramid, and a faceface with one SeLi7 pentagonal bipyramid. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to seven Li1+ atoms to form distorted SeLi7 pentagonal bipyramids that share corners with two equivalent SeLi7 pentagonal bipyramids, corners with three equivalent SeLi3P tetrahedra, an edgeedge with one SeLi7 pentagonal bipyramid, and a faceface with one SeLi7 pentagonal bipyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SeLi3P tetrahedra. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Templated Growth and Passivation of Vertically Oriented Antimony Selenide Thin Films for High-Efficiency Solar Cells in Substrate Configuration

Antimony selenide (Sb 2 Se 3 ) is a promising low-cost photovoltaic material with a 1D crystal structure. The grain orientation and defect passivation play a critical role in determining the performance of polycrystalline Sb 2 Se 3 thin-film solar cells. In this work, a seed layer is introduced on a molybdenum (Mo) substrate to template the growth of a vertically oriented, columnar Sb 2 Se 3 absorber layer by closed space sublimation. By controlling the grain orientation and compactness of the Sb 2 Se 3 seeds, obtain high-quality Sb 2 Se 3 absorber layers with passive Sb 2 Se 3 /Mo interfaces is obtained, which in turn improve the transport of photoexcited charge carriers through the absorber layer and its interfaces. Post-deposition annealing of absorber layers in ambient air is further utilized to passivate the defects in Sb 2 Se 3 and enhance the quality of the front heterojunction. As a result of systematic processing optimization, Sb 2 Se 3 planar heterojunction solar cells are fabricated in substrate configuration with a champion power conversion efficiency of 8.5%.

14 SOLAR ENERGY↗
DOE OSTI2020

A review of the application of 2D isotropic-anisotropic correlation NMR spectroscopy in structural studies of chalcogenide glasses

The application of solid-state high-resolution NMR spectroscopy in the structural investigation of chalcogenide glasses in Ge/As/P/Si-X (X = S, Se,Te) systems has remained challenging even for the spin-1/2 nuclides ( 29 Si, 31 P, 77 Se, 125 Te), owing to their low natural abundance (except for 31 P), slow spin-lattice relaxation rate and large CSA and chemical shift distribution induced line broadening effects. However, most of these deleterious effects can be successfully overcome in two-dimensional (2D) isotropic-anisotropic correlation NMR experiments, especially when performed at high magnetic field and in conjunction with the Car-Purcell-Meiboom-Gill (CPMG) echo train acquisition. Here, we present a short introduction to the basic principles of such experiments and review their applications over the last decade in deciphering various short- and intermediate- range structural characteristics of chalcogenide glasses in S-Se, Se-Te, Ge-Se, As-Se and Si-Se systems as well as in investigating the molecular dynamics in a P-Se supercooled liquid. We anticipate possible future applications of these 2D isotropic-anisotropic correlation NMR experiments, particularly in conjunction with density functional theory-based calculations of NMR chemical shift tensor parameters and additional signal enhancement schemes, in addressing complex structural correlations and distributions in chalcogenide glasses.

2D NMR↗
DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Two-Dimensional Tantalum Carbo-Selenide for Hydrogen Evolution

Herein, we report the synthesis of two-dimensional Ta 2 Se 2 C (2D-Ta 2 Se 2 C) nanosheets using electrochemical lithiation in multilayer Ta 2 Se 2 C followed by sonication in deionized water. Multilayer Ta 2 Se 2 C was obtained via solid-state synthesis of Fe x Ta 2 Se 2 C followed by chemical etching of Fe. 2D-Ta 2 Se 2 C exhibited promising electrocatalytic activity for the hydrogen evolution reaction from water compared to multilayer Ta 2 Se 2 C and 2D-TaSe 2 . 2D-Ta 2 Se 2 C showed an overpotential at 10 mA·cm -2 (η 10 ) of 264 mV, a Tafel slope of 91 mV·dec -1 , and an electrochemically active surface area of 17.61 m ECSA 2 ·g catalyst -1 . The high performance could be attributed to the large surface area of single sheets which hence maximizes the number of exposed catalytic sites and increased density of vacancies, observed with transmission electron microscopy, during synthesis and processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Selenium infiltrated hierarchical hollow carbon spheres display rapid kinetics and extended cycling as lithium metal battery (LMB) cathodes

Lithium metal–selenium (Li–Se) batteries offer high volumetric energy but are limited in their cycling life and fast charge characteristics. Here a facile approach is demonstrated to synthesize hierarchically porous hollow carbon spheres that host Se (Se@HHCS) and allow for state-of-the-art electrochemical performance in a standard carbonate electrolyte (1 M LiPF 6 in 1:1 EC:DEC). The Se@HHCS electrodes display among the most favorable fast charge and cycling behavior reported. For example, they deliver specific capacities of 442 and 357 mA h g -1 after 1500 and 2000 cycles at 5C and 10C, respectively. At 2C, Se@HHCS delivers 558 mA h g -1 after 500 cycles, with cycling coulombic efficiency of 99.9%. Post-mortem microstructural analysis indicates that the structures remain intact during extended cycling. Per GITT analysis, Se@HHCS possesses significantly higher diffusion coefficients in both lithiation and delithiation processes as compared to the baseline. Furthermore, the superior performance of Se@HHCS is directly linked to its macroscopic and nanoscale pore structure: the hollow carbon sphere morphology as well as the remnant open nanoporosity accommodates the 69% volume expansion of the Li to Li 2 Se transformation, with the nanopores also providing a complementary fast ion diffusion path.

25 ENERGY STORAGE↗