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DOE OSTI2020

Materials Data on Ca(Sm2Se3)4 by Materials Project

Ca(Sm2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.20 Å. There are eight inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the third Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the fourth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the fifth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. In the sixth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.97–3.18 Å. In the seventh Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.16 Å. In the eighth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeCaSm5 octahedra, edges with six SeSm6 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4AsSe3 by Materials Project

Y4AsSe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to one As and five Se atoms to form a mixture of corner and edge-sharing YAsSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Y–As bond length is 2.83 Å. There are four shorter (2.90 Å) and one longer (2.98 Å) Y–Se bond lengths. In the second Y site, Y is bonded to two equivalent As and four Se atoms to form YAs2Se4 octahedra that share corners with six equivalent YAs2Se4 octahedra and edges with twelve YAsSe5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–As bond lengths are 2.90 Å. All Y–Se bond lengths are 2.90 Å. As is bonded to six Y atoms to form AsY6 octahedra that share corners with two equivalent SeY6 octahedra, corners with four equivalent AsY6 octahedra, and edges with twelve SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with six equivalent SeY6 octahedra, edges with four equivalent AsY6 octahedra, and edges with eight SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with two equivalent AsY6 octahedra, corners with four equivalent SeY6 octahedra, edges with four equivalent AsY6 octahedra, and edges with eight equivalent SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Nd2Se3)4 by Materials Project

Ca(Nd2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.00–3.23 Å. There are eight inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.22 Å. In the third Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.20 Å. In the fourth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the fifth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the sixth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.20 Å. In the seventh Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the eighth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeCaNd5 octahedra, edges with six SeNd6 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the twelfth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuPSe3 by Materials Project

KCuPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.83 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 3.39–3.85 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.53 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. 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 2.22–2.25 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 2.21–2.25 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cu1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SnP3Se11 by Materials Project

Rb3Sn(PSe5)(P2Se6) crystallizes in the monoclinic P2_1/c 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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.96 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 3.60–4.03 Å. In the third 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 3.67–4.18 Å. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share a cornercorner with one PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.70–2.83 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–Se bond distances ranging from 2.17–2.32 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one Se2- atom. The Se–Se bond length is 2.36 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBSe3 by Materials Project

CsBSe3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four cesium molecules and two BSe3 ribbons oriented in the (1, 0, 0) direction. In each BSe3 ribbon, B3- is bonded to four Se+0.67+ atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom. In the second Se+0.67+ site, Se+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se2 by Materials Project

Pd7Se2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Se atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three equivalent Se atoms. There are a spread of Pd–Se bond distances ranging from 2.51–2.90 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted linear geometry to two equivalent Se atoms. Both Pd–Se bond lengths are 2.48 Å. Se is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Se2 by Materials Project

Ti9Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. Both Ti–Ti bond lengths are 2.85 Å. There are one shorter (2.65 Å) and one longer (2.78 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. The Ti–Ti bond length is 2.92 Å. Both Ti–Se bond lengths are 2.62 Å. In the fourth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. Both Ti–Ti bond lengths are 2.73 Å. The Ti–Se bond length is 2.72 Å. In the fifth Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. Se is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBSe2 by Materials Project

ZnBSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn is bonded to four equivalent B and four equivalent Se atoms to form distorted edge-sharing ZnB4Se4 tetrahedra. All Zn–B bond lengths are 2.81 Å. All Zn–Se bond lengths are 2.81 Å. B is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent Se atoms. All B–Se bond lengths are 2.81 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four equivalent Zn atoms to form distorted corner-sharing SeZn4 tetrahedra. In the second Se site, Se is bonded in a 8-coordinate geometry to four equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo3Se7I6 by Materials Project

Mo3TeSe7I6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo3TeSe7I6 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.63 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Mo–I bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one I1- atom to form distorted face-sharing MoSe5I pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. The Mo–I bond length is 2.91 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.85 Å) and one longer (2.93 Å) Mo–I bond lengths. Te4+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 4.00 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.13 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.15 Å. In the sixth Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one I1- atom. The Se–I bond length is 3.14 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to four Se2- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2C6SeO6 by Materials Project

Os2C6SeO6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os2C6SeO6 clusters. there are eight inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. In the second Os1- site, Os1- is bonded in a 4-coordinate geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the third Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fourth Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.88 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fifth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.63 Å) Os–Se bond lengths. In the sixth Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.59 Å) and one longer (2.61 Å) Os–Se bond lengths. In the seventh Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Os–C bond length. The Os–Se bond length is 2.54 Å. In the eighth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os1- and one O2- atom. The Se–O bond length is 3.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.49 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14(PbSe8)3 by Materials Project

Tb14(PbSe8)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share a cornercorner with one PbSe8 hexagonal bipyramid, edges with three equivalent TbSe8 hexagonal bipyramids, and faces with three PbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.28 Å. In the third Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share corners with four PbSe8 hexagonal bipyramids, edges with four TbSe8 hexagonal bipyramids, and faces with three PbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–3.17 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.25 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.30 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.24 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with four equivalent TbSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with four TbSe8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.21 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to eight Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with three TbSe8 hexagonal bipyramids, edges with two equivalent PbSe8 hexagonal bipyramids, and faces with four TbSe8 hexagonal bipyramids. There are a spread of Pb–Se bond distances ranging from 3.01–3.27 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTb5 square pyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eleventh Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids. In the twelfth Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaGe3SbSe13 by Materials Project

Ba4LaGe3SbSe13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.65 Å. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.45 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.42 Å. Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.38 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded to four Ba2+ and one Ge4+ atom to form distorted SeBa4Ge square pyramids that share corners with two equivalent SeBa3LaGe trigonal bipyramids, an edgeedge with one SeBa4Ge square pyramid, and an edgeedge with one SeBa3LaGe trigonal bipyramid. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one La3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two equivalent Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded to three Ba2+, one La3+, and one Ge4+ atom to form distorted SeBa3LaGe trigonal bipyramids that share corners with two equivalent SeBa4Ge square pyramids, corners with two equivalent SeBa3LaGe trigonal bipyramids, and an edgeedge with one SeBa4Ge square pyramid. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Ge4+, and one Sb3+ atom. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+, one Ge4+, and one Sb3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two equivalent La3+, and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.61 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.64 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.70 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.66 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted hexagonal pyramidal geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Ti5Se48 by Materials Project

Ti5Ta24Se48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and a faceface with one TaSe6 pentagonal pyramid. There are three shorter (2.52 Å) and three longer (2.68 Å) Ti–Se bond lengths. In the second Ti4+ site, Ti4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ti–Se bond lengths are 2.46 Å. In the third Ti4+ site, Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Ti–Se bond lengths are 2.57 Å. There are six inequivalent Ta+3.17+ sites. In the first Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TiSe6 octahedra, corners with two equivalent TaSe6 octahedra, and edges with four TaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ta–Se bond distances ranging from 2.62–2.67 Å. In the second Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form corner-sharing TaSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.76 Å) Ta–Se bond lengths. In the third Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, corners with three TiSe6 octahedra, and edges with five TaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ta–Se bond distances ranging from 2.58–2.66 Å. In the fourth Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, corners with two TiSe6 octahedra, and edges with five TaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ta–Se bond distances ranging from 2.61–2.70 Å. In the fifth Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with six TaSe6 pentagonal pyramids and faces with two TiSe6 octahedra. There are three shorter (2.62 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the sixth Ta+3.17+ site, Ta+3.17+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ta–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ti4+ and three Ta+3.17+ atoms to form a mixture of distorted edge, face, and corner-sharing SeTa3Ti trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Ta+3.17+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the seventh Se2- site, Se2- is bonded to one Ti4+ and three Ta+3.17+ atoms to form a mixture of distorted edge, face, and corner-sharing SeTa3Ti trigonal pyramids. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ti4+ and two Ta+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(BiSe4)3 by Materials Project

Al5(BiSe4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.45 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. All Bi–Se bond lengths are 2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.92 Å) and two longer (2.98 Å) Bi–Se bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Bi–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2NiSe4 by Materials Project

NiSi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six Se+0.50- atoms to form NiSe6 octahedra that share corners with twelve equivalent SiSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent SiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are four shorter (2.41 Å) and two longer (2.91 Å) Ni–Se bond lengths. Si is bonded to six Se+0.50- atoms to form SiSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent SiSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Si–Se bond distances ranging from 2.46–2.72 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted rectangular see-saw-like geometry to one Ni2+ and three equivalent Si atoms.

36 MATERIALS SCIENCE↗