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DOE OSTI2020

Materials Data on K12Ag4As8CSe20O by Materials Project

K12Ag4CAs8Se20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.87 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–4.09 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The K–Ag bond length is 3.50 Å. There are a spread of K–Se bond distances ranging from 3.35–3.80 Å. In the sixth K1+ site, K1+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.40–3.79 Å. The K–O bond length is 2.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.94 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.87 Å. In the ninth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgKSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.24–3.56 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.26–3.58 Å. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.27–3.62 Å. The K–O bond length is 2.61 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.65 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one K1+ and four Se2- atoms to form distorted AgKSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.70–2.80 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgKSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.88 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 Å. C4+ is bonded in a single-bond geometry to one Se2- atom. The C–Se bond length is 1.72 Å. There are eight inequivalent As+2.75+ sites. In the first As+2.75+ site, As+2.75+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–3.08 Å. In the second As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. In the third As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.45 Å. In the fourth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.47 Å. In the fifth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.56 Å. In the sixth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.53 Å. In the seventh As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.51 Å. In the eighth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.49 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+2.75+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the eleventh Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one C4+, and one As+2.75+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to two K1+, one As+2.75+, and one O2- atom. The Se–O bond length is 1.77 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSe5 by Materials Project

AgSe5 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two AgSe5 ribbons oriented in the (0, 0, 1) direction. Ag2+ is bonded to four Se+0.40- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.56–2.89 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a distorted L-shaped geometry to two equivalent Ag2+ and one Se+0.40- atom. The Se–Se bond length is 2.36 Å. In the second Se+0.40- site, Se+0.40- is bonded in a distorted water-like geometry to two Se+0.40- atoms. The Se–Se bond length is 2.33 Å. In the third Se+0.40- site, Se+0.40- is bonded in a distorted water-like geometry to two Se+0.40- atoms. The Se–Se bond length is 2.42 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 1-coordinate geometry to one Ag2+ and two Se+0.40- atoms. The Se–Se bond length is 2.33 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a distorted single-bond geometry to one Ag2+ and one Se+0.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiSe3 by Materials Project

BaBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Ba–Se bond distances ranging from 3.25–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.92 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.76–3.34 Å. In the second Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.76–3.42 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SeBaBi5 octahedra that share corners with four SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, and edges with seven SeBa4Bi trigonal bipyramids. In the second Se+1.67- site, Se+1.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Se+1.67- atoms. There are one shorter (2.65 Å) and two longer (2.97 Å) Se–Se bond lengths. In the third Se+1.67- site, Se+1.67- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Bi3+, and one Se+1.67- atom. In the fourth Se+1.67- site, Se+1.67- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa4Bi trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with six SeBa4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the fifth Se+1.67- site, Se+1.67- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi trigonal bipyramids that share corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with six SeBa4Bi trigonal bipyramids. In the sixth Se+1.67- site, Se+1.67- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three equivalent SeBaBi5 octahedra, corners with five SeBa4Bi trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, and edges with four SeBa4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PdSe16 by Materials Project

RbRbPdSe16 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional and consists of two rubidium molecules and one RbPdSe16 framework. In the RbPdSe16 framework, Rb1+ is bonded in a distorted cuboctahedral geometry to twelve Se+0.38- atoms. There are eight shorter (3.96 Å) and four longer (4.09 Å) Rb–Se bond lengths. Pd4+ is bonded in a square co-planar geometry to four equivalent Se+0.38- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se+0.38- sites. In the first Se+0.38- site, Se+0.38- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.38- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se+0.38- site, Se+0.38- is bonded in a 1-coordinate geometry to one Rb1+, one Pd4+, and one Se+0.38- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.38- site, Se+0.38- is bonded in a distorted water-like geometry to two Se+0.38- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.38- site, Se+0.38- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.38- atoms. The Se–Se bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Se4 by Materials Project

Y3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Y–Se bond distances ranging from 2.82–2.96 Å. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.86 Å) and four longer (2.88 Å) Y–Se bond lengths. In the third Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the fourth Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Y–Se bond distances ranging from 2.86–2.89 Å. In the fifth Y site, Y is bonded to six Se atoms to form edge-sharing YSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.89 Å) Y–Se bond lengths. In the sixth Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Y–Se bond distances ranging from 2.85–2.90 Å. There are six inequivalent Se sites. In the first Se site, Se is bonded to five Y atoms to form SeY5 square pyramids that share corners with three equivalent SeY6 octahedra, corners with two equivalent SeY5 square pyramids, and edges with three equivalent SeY5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with three equivalent SeY6 octahedra, corners with three equivalent SeY5 square pyramids, and an edgeedge with one SeY5 square pyramid. The corner-sharing octahedral tilt angles are 0°. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded to five Y atoms to form SeY5 square pyramids that share corners with three equivalent SeY5 square pyramids, an edgeedge with one SeY6 octahedra, and edges with three equivalent SeY5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(GeSe)3 by Materials Project

Co2(GeSe)3 is Hausmannite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ge and three equivalent Se atoms to form CoGe3Se3 octahedra that share corners with six equivalent CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. All Co–Ge bond lengths are 2.35 Å. All Co–Se bond lengths are 2.37 Å. In the second Co site, Co is bonded to three equivalent Ge and three equivalent Se atoms to form CoGe3Se3 octahedra that share corners with six equivalent CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. All Co–Ge bond lengths are 2.35 Å. All Co–Se bond lengths are 2.36 Å. In the third Co site, Co is bonded to three Ge and three Se atoms to form CoGe3Se3 octahedra that share corners with six CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.33 Å) and one longer (2.35 Å) Co–Ge bond lengths. There are a spread of Co–Se bond distances ranging from 2.37–2.41 Å. In the fourth Co site, Co is bonded to three Ge and three Se atoms to form CoGe3Se3 octahedra that share corners with six CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.32 Å) and two longer (2.34 Å) Co–Ge bond lengths. There are a spread of Co–Se bond distances ranging from 2.37–2.40 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are one shorter (2.57 Å) and one longer (2.75 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.58 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.58 Å) and one longer (2.73 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.58 Å) and one longer (2.74 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. In the second Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the third Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. In the fourth Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°.

36 MATERIALS SCIENCE↗
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↗