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DOE OSTI2020

Materials Data on K5Na(Ti2Se9)3 by Materials Project

K5Na(Ti2Se9)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.64 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.60–3.93 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.51–3.64 Å. Na1+ is bonded to six Se+1.11- atoms to form NaSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (3.02 Å) and three longer (3.05 Å) Na–Se bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one NaSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one NaSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–Se bond distances ranging from 2.52–2.80 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded to four K1+ and two Ti4+ atoms to form distorted face-sharing SeK4Ti2 octahedra. In the fifth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one K1+, one Ti4+, and one Se+1.11- atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two K1+ and one Ti4+ atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+ and two Ti4+ atoms. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, two Ti4+, and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb2AsSe11 by Materials Project

Rb3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.76 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.91 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.97 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Rb1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Rb1+, one Nb5+, and one As3+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the eleventh Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one Nb5+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb2AsSe11 by Materials Project

Cs3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.55–4.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.94 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.36–2.98 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.45- atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Cs1+, one Nb5+, and one As3+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Cs1+ and two Nb5+ atoms. In the tenth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2AsSe11 by Materials Project

K3Ta2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.72 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.04 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.32–4.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.37–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.37–2.88 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three K1+, one Ta5+, and one As3+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to four K1+ and two Ta5+ atoms. In the fourth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one As3+ atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Se+1.45- atom. The Se–Se bond length is 2.41 Å. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one K1+, one Ta5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one Se+1.45- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Sn8Se20O9 by Materials Project

K8Sn8Se20O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent Se+1.10- and three equivalent O2- atoms. All K–Se bond lengths are 3.63 Å. All K–O bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent Se+1.10- and three equivalent O2- atoms. All K–Se bond lengths are 3.75 Å. All K–O bond lengths are 3.41 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to three Se+1.10- and two O2- atoms. There are two shorter (3.33 Å) and one longer (3.69 Å) K–Se bond lengths. There are one shorter (2.65 Å) and one longer (2.79 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to four Se+1.10- and two O2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.70 Å. There are one shorter (2.61 Å) and one longer (3.21 Å) K–O bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form a mixture of edge and corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.93 Å. In the second Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form a mixture of edge and corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.67 Å. In the third Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.62 Å) Sn–Se bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.63 Å) Sn–Se bond lengths. There are eight inequivalent Se+1.10- sites. In the first Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sn4+, and one Se+1.10- atom. The Se–Se bond length is 2.90 Å. In the second Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sn4+, one Se+1.10-, and three equivalent O2- atoms. All Se–O bond lengths are 3.53 Å. In the third Se+1.10- site, Se+1.10- is bonded in a 2-coordinate geometry to one K1+ and two Sn4+ atoms. In the fourth Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the fifth Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the sixth Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the seventh Se+1.10- site, Se+1.10- is bonded in a distorted water-like geometry to one Sn4+ and two O2- atoms. Both Se–O bond lengths are 1.69 Å. In the eighth Se+1.10- site, Se+1.10- is bonded in a 1-coordinate geometry to one Sn4+ and two O2- atoms. There are one shorter (1.74 Å) and one longer (3.12 Å) Se–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Se+1.10- atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Se+1.10- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Se+1.10- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Sn3Se9NO4 by Materials Project

Zn3Sn3NSe9O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se+1.33- atoms to form distorted ZnSe4 trigonal pyramids that share corners with two equivalent SnSe4 tetrahedra and corners with three SnSe4 trigonal pyramids. There are a spread of Zn–Se bond distances ranging from 2.37–3.05 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one N3+ and three Se+1.33- atoms. The Zn–N bond length is 1.95 Å. There are a spread of Zn–Se bond distances ranging from 2.46–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent Sn+3.67+ sites. In the first Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 trigonal pyramids and corners with two SnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.53–2.71 Å. In the second Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one ZnSe4 trigonal pyramid, and a cornercorner with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.68–3.28 Å. In the third Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe4 trigonal pyramid, and corners with two equivalent ZnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.81 Å. N3+ is bonded in a 3-coordinate geometry to one Zn2+ and two Se+1.33- atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) N–Se bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sn+3.67+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Zn2+, two Sn+3.67+, and one O2- atom. The Se–O bond length is 1.78 Å. In the third Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted see-saw-like geometry to one Zn2+, one Sn+3.67+, one Se+1.33-, and one O2- atom. The Se–Se bond length is 2.50 Å. The Se–O bond length is 3.20 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Sn+3.67+ and one O2- atom. The Se–O bond length is 1.75 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Sn+3.67+ and one N3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Sn+3.67+, one N3+, and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Se–O bond length. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Zn2+, one Sn+3.67+, and one Se+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se+1.33- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one Se+1.33- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+1.33- atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and two Se+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SnAs2Se9 by Materials Project

Cs2SnAs2Se9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.24 Å. Sn2+ is bonded in an octahedral geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.72–2.83 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.53 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.47 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sn2+, and one As4+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom. The Se–Se bond length is 2.35 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Cs1+, one As4+, and one Se+1.33- atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Se3 by Materials Project

Hf2Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.59–2.79 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.58–2.79 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hf–Se bond distances ranging from 2.62–2.76 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.74 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.62–2.74 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.74 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hf–Se bond distances ranging from 2.62–2.75 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.73 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb2PSe10 by Materials Project

RbNb2PSe10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–4.14 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.82 Å. In the second Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.80 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.32 Å. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb4+, and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. In the sixth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.34 Å. In the seventh Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb4+, and one P5+ atom. In the eighth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2B4Se13 by Materials Project

Ba2B4Se13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.84 Å. There are four inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.07 Å) and one longer (2.08 Å) B–Se bond lengths. In the second B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. In the third B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) B–Se bond lengths. In the fourth B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.04–2.07 Å. There are thirteen inequivalent Se+0.77- sites. In the first Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to two Ba2+ and two B+1.50+ atoms. In the second Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the third Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the fourth Se+0.77- site, Se+0.77- is bonded in a water-like geometry to one Ba2+ and two B+1.50+ atoms. In the fifth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the sixth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the seventh Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to one Ba2+ and two B+1.50+ atoms. In the eighth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the ninth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the tenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the eleventh Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the twelfth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the thirteenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Se9 by Materials Project

Nb2Se9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb2Se9 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted L-shaped geometry to two Nb5+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9InSe7 by Materials Project

K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.49 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.68 Å. In the ninth K1+ site, K1+ is bonded to six Se+1.71- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, a cornercorner with one KSe4 tetrahedra, and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–Se bond distances ranging from 3.33–3.55 Å. In3+ is bonded to four Se+1.71- atoms to form InSe4 tetrahedra that share corners with two equivalent KSe6 octahedra and corners with three equivalent KSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the third Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Tl5AgSe27 by Materials Project

Ti6AgTl5Se27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.73 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–Se bond distances ranging from 2.54–2.78 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.87 Å) and three longer (2.90 Å) Ag–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.73 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–4.02 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+, one Tl1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to two Ti4+ and four Tl1+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ti4+ and one Tl1+ atom. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Ti4+, one Ag1+, one Tl1+, and one Se+1.11- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ti4+ and two Tl1+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Ti4+, one Ag1+, one Tl1+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+, one Tl1+, and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AuSe13 by Materials Project

K3AuSe13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.62- site, Se+0.62- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.62- atom. In the sixth Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+0.62- site, Se+0.62- is bonded in a 2-coordinate geometry to two equivalent Se+0.62- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiSe4 by Materials Project

Na3SiSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se+1.75- atoms to form distorted NaSe6 octahedra that share a cornercorner with one NaSe6 octahedra, corners with four SiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with four NaSe6 octahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–Se bond distances ranging from 2.86–3.47 Å. In the second Na1+ site, Na1+ is bonded to six Se+1.75- atoms to form distorted NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Na–Se bond distances ranging from 2.92–3.63 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.75- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.34 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.75- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.36 Å. In the fifth Na1+ site, Na1+ is bonded to five Se+1.75- atoms to form NaSe5 trigonal bipyramids that share corners with four NaSe6 octahedra, corners with three SiSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Na–Se bond distances ranging from 2.93–3.19 Å. In the sixth Na1+ site, Na1+ is bonded to six Se+1.75- atoms to form NaSe6 octahedra that share corners with three NaSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with five NaSe6 octahedra, edges with two SiSe4 tetrahedra, and edges with three equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Na–Se bond distances ranging from 3.05–3.24 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se+1.75- atoms to form SiSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with two equivalent NaSe5 trigonal bipyramids, and edges with three NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–72°. There are a spread of Si–Se bond distances ranging from 2.26–2.37 Å. In the second Si4+ site, Si4+ is bonded to four Se+1.75- atoms to form SiSe4 tetrahedra that share corners with six NaSe6 octahedra, a cornercorner with one NaSe5 trigonal bipyramid, an edgeedge with one NaSe6 octahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–78°. There are a spread of Si–Se bond distances ranging from 2.27–2.36 Å. There are eight inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded to four Na1+ and one Si4+ atom to form distorted SeNa4Si trigonal bipyramids that share a cornercorner with one SeNa5Si octahedra, edges with three SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 17°. In the second Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three Na1+, one Si4+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the third Se+1.75- site, Se+1.75- is bonded to five Na1+ and one Si4+ atom to form distorted SeNa5Si octahedra that share corners with two SeNa5Si octahedra, edges with six SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. In the fourth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the fifth Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one Se+1.75- atom. In the sixth Se+1.75- site, Se+1.75- is bonded to five Na1+ and one Si4+ atom to form distorted SeNa5Si octahedra that share corners with two SeNa5Si octahedra, a cornercorner with one SeNa4Si trigonal bipyramid, edges with six SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–11°. In the seventh Se+1.75- site, Se+1.75- is bonded to five Na1+ and one Si4+ atom to form distorted SeNa5Si octahedra that share corners with two SeNa5Si octahedra, edges with four SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–24°. In the eighth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Pb(SeO3)3 by Materials Project

PbCu2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.88 Å. In the second Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.64 Å. There are six inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6Pb2Se6N2O27 by Materials Project

Cu6Pb2N2Se6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.39 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.39 Å. In the fifth Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are six 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 1.73–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the third 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 1.70–1.82 Å. In the fourth 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 1.70–1.82 Å. In the fifth 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 1.68–1.79 Å. In the sixth 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 1.68–1.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Se+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Se+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(SeF3)2 by Materials Project

SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗