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DOE OSTI2020

Materials Data on CuSe3I by Materials Project

CuISe3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CuISe3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to two Se and two equivalent I1- atoms to form edge-sharing CuSe2I2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. Both Cu–I bond lengths are 2.68 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent I1- atoms. Both Se–Se bond lengths are 2.40 Å. Both Se–I bond lengths are 3.63 Å. In the second Se site, Se is bonded in a distorted single-bond geometry to one Cu1+ atom. In the third Se site, Se is bonded in a distorted single-bond geometry to one Cu1+ and two equivalent Se atoms. I1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AsSe16 by Materials Project

Rb3AsSe16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a q6 geometry to twelve equivalent Se+0.50- atoms. All Rb–Se bond lengths are 3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Se+0.50- atoms to form RbSe12 cuboctahedra that share edges with six equivalent RbSe12 cuboctahedra and faces with two equivalent AsSe4 tetrahedra. There are six shorter (3.67 Å) and six longer (3.90 Å) Rb–Se bond lengths. As5+ is bonded to four equivalent Se+0.50- atoms to form AsSe4 tetrahedra that share faces with four equivalent RbSe12 cuboctahedra. All As–Se bond lengths are 2.37 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 Rb1+ and three Se+0.50- atoms. There are two shorter (2.42 Å) and one longer (3.28 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one As5+, and three equivalent Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PdSe8 by Materials Project

Cs2PdSe8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.02 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+0.50- atoms. All Pd–Se bond lengths are 2.47 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd2+, and one Se+0.50- atom. The Se–Se bond length is 2.37 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to one Cs1+ and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Pr2Se3)4 by Materials Project

Na(Pr2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na is bonded to eight Se atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are four shorter (3.05 Å) and four longer (3.29 Å) Na–Se bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.25 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to one Na and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeNaPr5 octahedra. The corner-sharing octahedra tilt angles range from 14–52°. In the second Se site, Se is bonded to one Na and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeNaPr5 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the third Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Se3O4 by Materials Project

Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.18 Å. There are three shorter (2.37 Å) and one longer (2.40 Å) Nd–O bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.17 Å. There are two shorter (2.31 Å) and two longer (2.36 Å) Nd–O bond lengths. In the third Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Nd–Se bond lengths are 3.18 Å. There are two shorter (2.36 Å) and two longer (2.39 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to four Nd2+ and two Se atoms. There are one shorter (2.53 Å) and one longer (3.04 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent Nd2+ and two equivalent Se atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Se3 by Materials Project

Tl5Se3 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (2.85 Å) and four longer (3.04 Å) Tl–Se bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (3.05 Å) and four longer (3.39 Å) Tl–Se bond lengths. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7Th2(P2Se7)3 by Materials Project

Rb7Th2(P2Se7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.06 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 3.51–4.16 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.06 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 3.39–3.96 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.98 Å. There are two 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 3.00–3.50 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.32 Å. There are six inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the fifth P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the sixth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–Se bond lengths. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Th4+, and one P+4.50+ atom. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the nineteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P+4.50+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Ce2Se3)4 by Materials Project

Na(Ce2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na is bonded to eight Se atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.03 Å) and four longer (3.27 Å) Na–Se bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.22 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.01–3.20 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the second Se site, Se is bonded to one Na and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the third Se site, Se is bonded to one Na and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In8Cu7Se16 by Materials Project

Cu7In8Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.41 Å) Cu–Se bond lengths. In the second Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.41 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.41 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.45 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.63 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.65 Å. In the fifth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.64 Å. In the sixth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the seventh In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.66 Å. In the eighth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the tenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the thirteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the fifteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co27Se32 by Materials Project

Co27Se32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Co+2.37+ sites. In the first Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.55 Å. In the second Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.51 Å. In the third Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.38–2.49 Å. In the fourth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.43–2.45 Å. In the fifth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.59 Å. In the sixth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the seventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the eighth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the ninth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.63 Å. In the tenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.62 Å. In the eleventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.60 Å. In the twelfth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–Se bond distances ranging from 2.42–2.47 Å. In the thirteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.45 Å. In the fourteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the fifteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.37+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.37+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErHSe2O9 by Materials Project

KErHSe2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.37 Å. Er is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.24–2.80 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Er, and one Se atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Er and one Se atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Er, and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Er, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Se3 by Materials Project

Fe7Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Fe–Se bond distances ranging from 2.34–2.65 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Fe–Se bond distances ranging from 2.45–2.93 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Se atoms. Both Fe–Se bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Fe–Se bond distances ranging from 2.55–2.71 Å. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Fe–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Fe atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(SbSe2)2 by Materials Project

Rb(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.08 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.35 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.18 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded to one Rb1+ and three Sb3+ atoms to form distorted edge-sharing SeRbSb3 trigonal pyramids. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4H5(SeO4)4 by Materials Project

K4H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one H and eight O atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one K and two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two K, one H, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one H, and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one H, and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCe(SeO5)2 by Materials Project

NaCe(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.78 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ce, and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and 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 Ce and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ce, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ce, and one Se atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Na, one Ce, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPrSe2O13 by Materials Project

RbPrSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.24 Å. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.30–3.13 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Pr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fourth O site, O is bonded in a water-like geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb, one Pr, and one Se atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Ga3(TeSe2)8 by Materials Project

Ta12Ga3(TeSe2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.95–2.98 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ta–Se bond lengths. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the third Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are two shorter (2.57 Å) and one longer (2.58 Å) Ta–Se bond lengths. In the fourth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the fifth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the sixth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the seventh Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to one Te2- and five Se2- atoms. The Ta–Te bond length is 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.55–2.87 Å. In the eighth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are three shorter (2.56 Å) and one longer (2.90 Å) Ta–Se bond lengths. In the ninth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.55–2.88 Å. In the tenth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.84 Å. In the eleventh Ta+3.25+ site, Ta+3.25+ is bonded to one Te2- and five Se2- atoms to form distorted TaTeSe5 octahedra that share corners with three GaTe2Se2 tetrahedra. The Ta–Te bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.54–2.85 Å. In the twelfth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to three Te2- and one Se2- atom. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with two equivalent TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 66°. There are one shorter (2.64 Å) and one longer (2.65 Å) Ga–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.50 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share a cornercorner with one TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the fourth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fifth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the sixth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the seventh Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the eighth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fourteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the sixteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd(SeO6)2 by Materials Project

CsNd(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.41 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.94 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.68 Å) and one longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Nd, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and one Nd atom. In the eighth O site, O is bonded in a water-like geometry to one Nd and one Se atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Cs and one Nd atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Cs, one Nd, and one Se atom.

36 MATERIALS SCIENCE↗