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DOE OSTI2020

Materials Data on Ba4(NbSe4)3 by Materials Project

Ba4(NbSe4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with four NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Ba–Se bond distances ranging from 3.49–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with four NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ba–Se bond distances ranging from 3.49–3.74 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.60 Å. In the second Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.45–2.80 Å. There are six inequivalent Se+1.92- sites. In the first Se+1.92- site, Se+1.92- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the second Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fourth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the sixth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuSe4 by Materials Project

RbCuSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.08 Å. Cu1+ is bonded to four Se+0.50- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.48 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Cu1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Cu1+, and one Se+0.50- atom. The Se–Se bond length is 2.44 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuSe5 by Materials Project

KAuSe5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.50 Å) and four longer (3.76 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.52 Å) and four longer (3.68 Å) K–Se bond lengths. Au3+ is bonded in a distorted linear geometry to two equivalent Se+0.80- atoms. Both Au–Se bond lengths are 2.46 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a distorted water-like geometry to two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+, one Au3+, and one Se+0.80- atom. The Se–Se bond length is 2.40 Å. In the third Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SnSe3 by Materials Project

Tl4SnSe3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Tl4SnSe3 sheets oriented in the (0, 0, 1) direction. In one of the Tl4SnSe3 sheets, there are twelve inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.71 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.74 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.74 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.67 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–3.64 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–3.50 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.47 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.35 Å. In the tenth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.36 Å. In the twelfth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.30 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.85 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Sn–Se bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.78 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tl1+ and one Sn2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted octahedral geometry to five Tl1+ and one Sn2+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn2+ atom. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sn2+ atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In one of the Tl4SnSe3 sheets, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.41 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.64 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.06–3.71 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.74 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn2+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Se3O10 by Materials Project

Hg3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.03 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.86 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Se3O10 by Materials Project

Cd3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.78 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.59 Å. In the third Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.73 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In11Cu9Se20 by Materials Project

Cu9In11Se20 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 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 four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.47 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. There are eleven inequivalent In+2.82+ sites. In the first In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All In–Se bond lengths are 2.70 Å. In the second In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.67–2.74 Å. In the third In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.72 Å. In the fourth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. In the fifth In+2.82+ site, In+2.82+ 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 2.68 Å. In the sixth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.69 Å) In–Se bond lengths. In the seventh In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.72 Å) In–Se bond lengths. In the eighth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. In the ninth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.72 Å) In–Se bond lengths. In the tenth In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.73 Å) In–Se bond lengths. In the eleventh In+2.82+ site, In+2.82+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with five InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.72 Å) In–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the ninth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the tenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the twelfth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the thirteenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourteenth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the fifteenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventeenth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighteenth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the nineteenth Se2- site, Se2- is bonded to one Cu1+ and three In+2.82+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the twentieth Se2- site, Se2- is bonded to two Cu1+ and two In+2.82+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Se6N by Materials Project

La5NSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.88–3.39 Å. In the third La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.29 Å. There are a spread of La–Se bond distances ranging from 2.99–3.19 Å. In the fourth La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.28 Å. There are a spread of La–Se bond distances ranging from 3.01–3.17 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.14–3.37 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.15–3.33 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.36 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.41 Å. There are a spread of La–Se bond distances ranging from 3.04–3.27 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.42 Å. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.33 Å. There are a spread of La–Se bond distances ranging from 2.96–3.20 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.32 Å. There are a spread of La–Se bond distances ranging from 2.95–3.22 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.50 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.00–3.27 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.59 Å. In the sixteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.65 Å. In the seventeenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–Se bond distances ranging from 3.06–3.42 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and six Se2- atoms. The La–N bond length is 2.30 Å. There are a spread of La–Se bond distances ranging from 3.08–3.44 Å. In the nineteenth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.99–3.23 Å. In the twentieth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.92–3.42 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, a cornercorner with one SeLa5 trigonal bipyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–71°. In the fourth N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with two equivalent SeLa5 square pyramids, a cornercorner with one NLa4 tetrahedra, corners with two equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa6 octahedra, and an edgeedge with one SeLa5 square pyramid. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with three NLa4 tetrahedra, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share a cornercorner with one SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, and edges with three SeLa5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the fifteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with two equivalent SeLa5 trigonal bipyramids, and edges with two SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the twenty-first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the twenty-second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two SeLa5 square pyramids, corners with two equivalent NLa4 tetrahedra, edges with two NLa4 tetrahedra, and an edgeedge with one SeLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the twenty-third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3O10 by Materials Project

Sc2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form ScO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.04–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.11–2.63 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se+4.67+ site, Se+4.67+ 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 Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3InSe12 by Materials Project

Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Se by Materials Project

Zr2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–Se bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Zr–Se bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.75 Å) and one longer (2.88 Å) Zr–Se bond lengths. In the fourth Zr site, Zr is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Zr–Se bond distances ranging from 2.82–2.98 Å. In the fifth Zr site, Zr is bonded to five Se atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.75–2.78 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.75–2.94 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Zr atoms to form distorted edge-sharing SeZr7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GeSe4 by Materials Project

K2GeSe4 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 4-coordinate geometry to eight Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.89 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.30–2.48 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Se+1.50- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ge4+, and one Se+1.50- atom. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded to four K1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeK4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SeO3)3 by Materials Project

Tl2(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Tl2(SeO3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form corner-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.22–2.40 Å. In the second Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with three equivalent TlO6 octahedra and corners with two equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Tl–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.77 Å) Se–O bond length. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Cu3(SeO3)6 by Materials Project

Cu3Tl2(SeO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–O bond length. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.82 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. In the third Se+4.67+ site, Se+4.67+ 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2HgPSe5 by Materials Project

Rb2HgPSe5 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.92 Å. Hg2+ is bonded to four Se+1.80- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and corners with two equivalent PSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.70–2.77 Å. P5+ is bonded to four Se+1.80- atoms to form PSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.20–2.27 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 2-coordinate geometry to three Rb1+, one Hg2+, and one P5+ atom. In the second Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to four Rb1+, one Hg2+, and one P5+ atom. In the third Se+1.80- site, Se+1.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Se by Materials Project

Ti2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.79 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.62–2.74 Å. In the fifth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.56–2.58 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.88 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3Se4)4 by Materials Project

Li7(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.30 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.26 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids and an edgeedge with one MoSe5 square pyramid. There are a spread of Li–Se bond distances ranging from 2.56–2.70 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.28 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.81 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.80 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.79 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, edges with five MoSe5 square pyramids, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.61–2.78 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.81 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.81 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Se by Materials Project

Ti2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.61–2.72 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.60 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.91 Å. In the sixth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.62 Å) Ti–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗