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DOE OSTI2020

Materials Data on NbSe3 by Materials Project

NbSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbSe3 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.78 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.95 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. There are nine inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(Se4Cl)2 by Materials Project

Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and five Se+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Mo21Se23 by Materials Project

Cs5Mo21Se23 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.01 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are three shorter (3.75 Å) and six longer (3.87 Å) Cs–Se bond lengths. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.00 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.73 Å. In the third Mo site, Mo is bonded to five Se atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. There are five inequivalent Se sites. In the first Se site, Se is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fourth Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3GePSe7 by Materials Project

Rb3GePSe7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.96 Å. Ge4+ is bonded to four Se+1.71- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.45 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.33 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted single-bond geometry to three Rb1+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Ge4+ atoms. In the fifth Se+1.71- site, Se+1.71- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Rh2Se3 by Materials Project

Rh2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.45 Å. All Rh–Se bond lengths are 2.52 Å. In the second Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.44 Å. All Rh–Se bond lengths are 2.52 Å. In the third Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.41 Å) and two longer (2.43 Å) Rh–Ge bond lengths. There are a spread of Rh–Se bond distances ranging from 2.53–2.55 Å. In the fourth Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Rh–Ge bond distances ranging from 2.42–2.44 Å. There are a spread of Rh–Se bond distances ranging from 2.53–2.56 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.57 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.57 Å) and one longer (2.71 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the second Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the third Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the fourth Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Se4O15 by Materials Project

Cd4Se4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.27–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cd–O bond distances ranging from 2.23–2.64 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. There are four inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–2.07 Å. In the second Se+5.50+ site, Se+5.50+ 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. In the third Se+5.50+ site, Se+5.50+ 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. In the fourth Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se+5.50+ and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se+5.50+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom. The O–O bond length is 1.29 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SeO3)4 by Materials Project

Na(SeO3)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Na(SeO3)4 ribbons oriented in the (1, 0, 0) direction. Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Se–O bond distances ranging from 1.63–1.86 Å. In the second Se site, Se is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. In the fourth Se site, Se is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a distorted water-like geometry to one Na and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two Se atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe(Se4S)2 by Materials Project

Nb3Fe(Se4S)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Nb3Fe(Se4S)2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.76 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.82 Å. In the third Nb4+ site, Nb4+ is bonded to three Se+1.25- and three S2- atoms to form distorted NbSe3S3 octahedra that share edges with two equivalent NbSe3S3 octahedra and edges with two equivalent FeSe3S3 octahedra. There are two shorter (2.69 Å) and one longer (2.83 Å) Nb–Se bond lengths. There are one shorter (2.30 Å) and two longer (2.43 Å) Nb–S bond lengths. Fe2+ is bonded to three Se+1.25- and three S2- atoms to form FeSe3S3 octahedra that share edges with two equivalent NbSe3S3 octahedra and edges with two equivalent FeSe3S3 octahedra. All Fe–Se bond lengths are 2.47 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Fe–S bond lengths. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fourth Se+1.25- site, Se+1.25- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fifth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three Nb4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Se8SI8 by Materials Project

Ta4Se8SI8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ta4Se8SI8 clusters. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.64–2.68 Å. The Ta–S bond length is 2.45 Å. There are one shorter (2.73 Å) and one longer (2.79 Å) Ta–I bond lengths. In the second Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.66–2.68 Å. The Ta–S bond length is 2.47 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Ta–I bond lengths. In the third Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.64–2.67 Å. The Ta–S bond length is 2.44 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Ta–I bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to four Se+1.25-, one S2-, and two I1- atoms to form a mixture of corner and face-sharing TaSe4SI2 pentagonal bipyramids. There are one shorter (2.65 Å) and three longer (2.67 Å) Ta–Se bond lengths. The Ta–S bond length is 2.48 Å. There are one shorter (2.74 Å) and one longer (2.76 Å) Ta–I bond lengths. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the third Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fourth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the sixth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. S2- is bonded in a distorted square co-planar geometry to four Ta5+ atoms. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSe3 by Materials Project

TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.79 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.98 Å. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.79 Å. There are nine inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe4 by Materials Project

NbSe4 crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of two NbSe4 ribbons oriented in the (0, 0, 1) direction. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.72 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the fourth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the fifth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the sixth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.72 Å) and four longer (2.73 Å) Nb–Se bond lengths. There are six inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the third Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the fourth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fifth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the sixth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(PSe3)3 by Materials Project

Rb2Th(PSe3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.11 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–4.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.16 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.24 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.12 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.91 Å. There are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.26 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.02–3.26 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. There are twelve inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the seventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the eighth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the ninth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the tenth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. In the eleventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the twelfth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are thirty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Rb1+ and one P4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom. In the thirty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the thirty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTh(SbSe3)2 by Materials Project

KTh(SbSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of distorted corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.38 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.29 Å. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and two equivalent Sb3+ atoms. In the second Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, one Th4+, and three Sb3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded to one K1+ and five Sb3+ atoms to form distorted SeKSb5 octahedra that share edges with four equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids. In the fourth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, three equivalent Th4+, and one Se+1.83- atom. The Se–Se bond length is 2.54 Å. In the sixth Se+1.83- site, Se+1.83- is bonded to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom to form distorted SeK2Th2Sb square pyramids that share edges with two equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2EuGeSe5 by Materials Project

K2EuGeSe5 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 3-coordinate geometry to eight Se+1.80- atoms. There are a spread of K–Se bond distances ranging from 3.30–4.07 Å. In the second K1+ site, K1+ is bonded to seven Se+1.80- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with four equivalent GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.22–3.51 Å. Eu3+ is bonded in a 9-coordinate geometry to nine Se+1.80- atoms. There are a spread of Eu–Se bond distances ranging from 3.12–3.50 Å. Ge4+ is bonded to four Se+1.80- atoms to form GeSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids and an edgeedge with one KSe7 pentagonal bipyramid. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to one K1+, three equivalent Eu3+, and two Se+1.80- atoms. There are one shorter (2.52 Å) and one longer (2.93 Å) Se–Se bond lengths. In the second Se+1.80- site, Se+1.80- is bonded in a 5-coordinate geometry to three K1+, two equivalent Eu3+, and one Ge4+ atom. In the third Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to one K1+, three equivalent Eu3+, one Ge4+, and one Se+1.80- atom. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, one Ge4+, and one Se+1.80- atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to six K1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTlGeSe4 by Materials Project

LaTlGeSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.37 Å. In the third 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 3.11–3.39 Å. In the fourth 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 3.11–3.37 Å. In the fifth 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 3.10–3.38 Å. In the sixth 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 3.12–3.38 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 3.12–3.39 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 3.12–3.35 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.92 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.92 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.55 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 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 3.31–3.53 Å. In the eighth 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 3.30–3.53 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.42 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSe4O11 by Materials Project

PrSe4O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrSe4O11 sheet oriented in the (0, 0, 1) direction. Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.75 Å. There are four inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.85 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.85 Å. In the third Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the fourth Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr4+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and two Se+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuPdSe5 by Materials Project

KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.39 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one K1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.46 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, one Cu1+, and one Se+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuPdSe5 by Materials Project

RbPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.81 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.51 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one Rb1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.45 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, one Cu1+, and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.38 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Se+0.80- atom.

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