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DOE OSTI2020

Materials Data on TlGaSe2 by Materials Project

TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Se by Materials Project

Cu2Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Se2- atoms. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–Se bond distances ranging from 2.48–2.65 Å. In the second 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 2.39–2.65 Å. In the third 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 2.39–2.68 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and four Se2- atoms to form distorted CuCu2Se4 tetrahedra that share corners with seven CuSe4 tetrahedra and edges with two equivalent CuCu2Se4 tetrahedra. Both Cu–Cu bond lengths are 2.50 Å. There are a spread of Cu–Se bond distances ranging from 2.45–2.60 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Cu–Se bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a 9-coordinate geometry to three Cu1+ and six Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.86–3.01 Å. In the eighth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the second Se2- site, Se2- is bonded to seven Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to nine Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaSe3 by Materials Project

CsTaSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cs–Se bond distances ranging from 3.85–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Cs–Se bond distances ranging from 3.84–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.94 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.77 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3SeO12 by Materials Project

Be3Fe4Si3SeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the third Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mo15Se19 sheets oriented in the (1, 0, 0) direction. there are eight inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.60 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.51–2.69 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.31–2.69 Å. In the fourth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the fifth Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.66 Å. In the sixth Mo+2.53+ site, Mo+2.53+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the seventh Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.33–2.73 Å. In the eighth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.66 Å) Mo–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+2.53+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mo+2.53+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one Mo+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(SeO3)8 by Materials Project

Mn5(SeO3)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Mn5(SeO3)8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Mn+6.40+ sites. In the first Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.42 Å. In the second Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.40 Å. In the third Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fourth Mn+6.40+ site, Mn+6.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. In the fifth Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are eight inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.86 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.81 Å. In the fifth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. In the sixth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.89 Å. In the seventh Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.82 Å. In the eighth Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+6.40+ and one Se2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSbSe2 by Materials Project

RbSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.51–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.96 Å. In the third Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.49–3.85 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.88 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.16 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.96 Å. In the third Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.59–3.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the seventh Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the eighth Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cr8FeSe16 by Materials Project

Cr8FeZn3Se16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 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 ZnSe4 tetrahedra and edges with six CrSe6 octahedra. All Cr–Se bond lengths are 2.54 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent FeSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one FeSe4 tetrahedra, corners with five ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are five shorter (2.54 Å) and one longer (2.56 Å) Cr–Se bond lengths. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.44 Å) and three longer (2.45 Å) Fe–Se bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.48 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.48 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeZnCr3 trigonal pyramids and edges with three equivalent SeCr3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Fe trigonal pyramids. In the third Se2- site, Se2- is bonded to three Cr3+ and one Fe2+ atom to form distorted SeCr3Fe trigonal pyramids that share corners with twelve SeCr3Fe trigonal pyramids and edges with three SeZnCr3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeZnCr3 trigonal pyramids and edges with three SeCr3Fe trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeZnCr3 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeCr3Fe trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the seventh Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeZnCr3 trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeCr3Fe trigonal pyramids and edges with three SeZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ge2Te5Se3 by Materials Project

Ba4Ge2Te5Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.38–3.45 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.34–3.47 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.39–3.54 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to two Te2- and two Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to three Te2- and one Se2- atom to form GeTe3Se tetrahedra that share a cornercorner with one SeBa4GeTe square pyramid. There are one shorter (2.60 Å) and two longer (2.61 Å) Ge–Te bond lengths. The Ge–Se bond length is 2.39 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and two Se2- atoms. Both Te–Se bond lengths are 4.23 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+, one Ge4+, and one Se2- atom. The Te–Se bond length is 3.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+, one Ge4+, and one Te2- atom to form distorted SeBa4GeTe square pyramids that share a cornercorner with one GeTe3Se tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-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 (2.70 Å) and two longer (2.71 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 one shorter (2.69 Å) and three longer (2.70 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 three shorter (2.70 Å) and one longer (2.71 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 one shorter (2.70 Å) and three longer (2.71 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 (2.70 Å) and three longer (2.71 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 three shorter (2.70 Å) and one longer (2.71 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 one shorter (2.70 Å) and three longer (2.71 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 a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 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 linear 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 Li5Mn5(SeO3)8 by Materials Project

Li5Mn5(SeO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.64 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–72°. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.42 Å. There are five inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.15–2.33 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.16–2.32 Å. In the third Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the fourth Mn7+ site, Mn7+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. In the fifth Mn7+ site, Mn7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.37 Å. There are eight inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the third Se1+ site, Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se1+ site, Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. In the fifth Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.76 Å) Se–O bond length. In the sixth Se1+ site, Se1+ 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 seventh Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the eighth Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn7+, and one Se1+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Se tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Mn7+, and one Se1+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Se tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn7+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn7+, and one Se1+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn7+, and one Se1+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Se tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Mn7+, and one Se1+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Se tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one Se1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one Se1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn7+, and one Se1+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Se1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one Se1+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn7+, and one Se1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn7+, and one Se1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one Se1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one Se1+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn7+, and one Se1+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn7+, and one Se1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one Se1+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5Cr20(GaSe10)4 by Materials Project

Cr20Zn5(GaSe10)4 is Spinel-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.61 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.61 Å. In the fourth Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with three ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.59 Å. In the fifth Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–Se bond lengths are 2.50 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.49 Å) and three longer (2.50 Å) Ga–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+2.90+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded to three equivalent Cr+2.90+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with nine SeCr3Ga trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the seventh Se2- site, Se2- is bonded to three equivalent Cr+2.90+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the ninth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Cr+2.90+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Pb2Se11 by Materials Project

Ho6Pb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ho–Se bond distances ranging from 2.81–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Ho–Se bond distances ranging from 2.80–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of Ho–Se bond distances ranging from 2.81–2.92 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent HoSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Ho–Se bond distances ranging from 2.82–2.89 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with three equivalent HoSe7 pentagonal bipyramids, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ho–Se bond distances ranging from 2.80–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Ho–Se bond distances ranging from 2.86–3.23 Å. There are two 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 2.91–3.65 Å. In the second Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–68°. There are a spread of Pb–Se bond distances ranging from 2.95–3.36 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ho3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted edge-sharing SeHo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu2SbSe3 by Materials Project

KCu2SbSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.76 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.66 Å) and two longer (2.67 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr8Cu3Se16 by Materials Project

Cr8Cu3ZnSe16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.54 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 CuSe4 tetrahedra and edges with six CrSe6 octahedra. All Cr–Se bond lengths are 2.53 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.53 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with five CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.53 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–Se bond lengths are 2.40 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–Se bond lengths are 2.40 Å. In the third Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.39 Å) and three longer (2.40 Å) Cu–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted corner-sharing SeZnCr3 trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted edge-sharing SeCr3Cu trigonal pyramids. In the third Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with three SeZnCr3 trigonal pyramids and edges with three SeCr3Cu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the sixth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3PbSe6 by Materials Project

Re3PbSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.64 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.60 Å. There are two 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 2.78–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.63 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Re+3.33+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4HgSe5 by Materials Project

HgCd4Se5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are six 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 HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.70 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. 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 to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the seventh Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(ZrSe3)4 by Materials Project

BaSr3(ZrSe3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.83 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.16–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.46 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.79 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.78 Å. In the fourth Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and three Zr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Zr4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the ninth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the tenth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom.

36 MATERIALS SCIENCE↗