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DOE OSTI2020

Materials Data on K(MoSe)3 by Materials Project

K(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.50 Å) and six longer (3.53 Å) K–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.65 Å) and two longer (2.73 Å) Mo–Se bond lengths. Se is bonded to three equivalent K and four equivalent Mo atoms to form a mixture of distorted edge, face, and corner-sharing SeK3Mo4 hexagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on CeSe2 by Materials Project

Ce(Se)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two cerium molecules and two Se sheets oriented in the (0, 0, 1) direction. In each Se sheet, Se2- is bonded in a hexagonal planar geometry to six equivalent Se2- atoms. All Se–Se bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
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Materials Data on BaGa4Se7 by Materials Project

BaGa4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.49–4.01 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.53 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.50 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.54 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiSeO3 by Materials Project

LiSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr4Mn2Cu3(SeO)4 by Materials Project

Sr4Mn2Cu3(SeO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four O2- atoms. All Sr–Se bond lengths are 3.20 Å. There are a spread of Sr–O bond distances ranging from 2.66–2.68 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and four O2- atoms. Both Mn–Se bond lengths are 3.05 Å. There are two shorter (2.05 Å) and two longer (2.06 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Mn2+, and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°.

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Materials Data on Ho4CdSe7 by Materials Project

Ho4CdSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with four HoSe6 octahedra, corners with four equivalent CdSe6 octahedra, an edgeedge with one CdSe6 octahedra, edges with three equivalent HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Ho–Se bond distances ranging from 2.84–3.18 Å. In the second Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with two equivalent CdSe6 octahedra, corners with six HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Ho–Se bond distances ranging from 2.84–3.11 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, a cornercorner with one CdSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, and edges with six HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–Se bond distances ranging from 2.79–2.87 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent CdSe6 octahedra, corners with six HoSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with three equivalent CdSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Ho–Se bond distances ranging from 2.77–2.91 Å. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three HoSe6 octahedra, corners with six HoSe7 pentagonal bipyramids, edges with two equivalent CdSe6 octahedra, edges with three equivalent HoSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–Se bond distances ranging from 2.77–2.89 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ho3+ and one Cd2+ atom to form distorted SeHo4Cd trigonal bipyramids that share corners with five SeHo3Cd tetrahedra, corners with four SeHo5 trigonal bipyramids, an edgeedge with one SeHo4 tetrahedra, and edges with five SeHo4Cd trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form distorted SeHo3Cd2 trigonal bipyramids that share corners with five SeHo3Cd tetrahedra, corners with four SeHo5 trigonal bipyramids, an edgeedge with one SeHo3Cd tetrahedra, and edges with five SeHo4Cd trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted SeHo5 trigonal bipyramids that share corners with four equivalent SeHo3Cd tetrahedra, corners with six SeHo4Cd trigonal bipyramids, edges with three SeHo3Cd tetrahedra, and edges with six SeHo3Cd2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted SeHo5 trigonal bipyramids that share corners with four equivalent SeHo4 tetrahedra, corners with six SeHo4Cd trigonal bipyramids, edges with three SeHo3Cd tetrahedra, and edges with six SeHo4Cd trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SeHo3Cd tetrahedra that share corners with three SeHo3Cd tetrahedra, corners with nine SeHo4Cd trigonal bipyramids, and edges with four SeHo3Cd2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Ho3+ atoms to form distorted SeHo4 tetrahedra that share corners with three SeHo3Cd tetrahedra, corners with nine SeHo4Cd trigonal bipyramids, and edges with four SeHo4Cd trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a square co-planar geometry to two equivalent Ho3+ and two equivalent Cd2+ atoms.

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Materials Data on Hf9Re4Se by Materials Project

Hf9Re4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Se atom. There are a spread of Hf–Re bond distances ranging from 2.84–3.04 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Se atom. Both Hf–Re bond lengths are 2.90 Å. The Hf–Se bond length is 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra and faces with eight ReHf6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.87 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on U11Se20 by Materials Project

U11Se20 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are five inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.18 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.16 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.97 Å) U–Se bond lengths. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.99 Å) U–Se bond lengths. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.98 Å) U–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with seven SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and edges with two equivalent SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the third Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four equivalent SeU5 trigonal bipyramids, corners with two equivalent SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, edges with five SeU5 trigonal bipyramids, an edgeedge with one SeU4 trigonal pyramid, and faces with two equivalent SeU5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four equivalent SeU5 trigonal bipyramids, corners with five equivalent SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, edges with five SeU5 trigonal bipyramids, and faces with two equivalent SeU5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with eight SeU5 trigonal bipyramids, corners with two equivalent SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, edges with two equivalent SeU5 trigonal bipyramids, and edges with two equivalent SeU4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with eight SeU5 trigonal bipyramids, corners with six equivalent SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2U(PdSe2)3 by Materials Project

Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.

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Materials Data on SmYSe2 by Materials Project

SmYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.96 Å. Y is bonded to six equivalent Se atoms to form YSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Y–Se bond lengths are 2.88 Å. Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Al4InAgSe8 by Materials Project

AgInAl4Se8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–Se bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.51 Å) Al–Se bond lengths. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.

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Materials Data on Dy4MnSe7 by Materials Project

Dy4MnSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four DySe6 octahedra, corners with four equivalent MnSe6 octahedra, an edgeedge with one MnSe6 octahedra, edges with three equivalent DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–74°. There are a spread of Dy–Se bond distances ranging from 2.85–3.20 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with two equivalent MnSe6 octahedra, corners with six DySe6 octahedra, edges with four DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–67°. There are a spread of Dy–Se bond distances ranging from 2.83–3.12 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, a cornercorner with one MnSe6 octahedra, corners with four DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, and edges with six DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Dy–Se bond distances ranging from 2.80–2.85 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent MnSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent MnSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Dy–Se bond distances ranging from 2.80–2.90 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Mn–Se bond distances ranging from 2.66–2.78 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Mn2+ atom to form distorted SeDy4Mn trigonal bipyramids that share corners with five SeDy3Mn tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy4 tetrahedra, and edges with five SeDy4Mn trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Mn2+ atoms to form distorted SeDy3Mn2 trigonal bipyramids that share corners with five SeDy3Mn tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy3Mn tetrahedra, and edges with five SeDy4Mn trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with four equivalent SeDy3Mn tetrahedra, corners with six SeDy4Mn trigonal bipyramids, edges with three SeDy3Mn tetrahedra, and edges with six SeDy3Mn2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with four equivalent SeDy4 tetrahedra, corners with six SeDy4Mn trigonal bipyramids, edges with three SeDy3Mn tetrahedra, and edges with six SeDy4Mn trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Mn2+ atom to form distorted SeDy3Mn tetrahedra that share corners with three SeDy3Mn tetrahedra, corners with nine SeDy4Mn trigonal bipyramids, and edges with four SeDy3Mn2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share corners with three SeDy3Mn tetrahedra, corners with nine SeDy4Mn trigonal bipyramids, and edges with four SeDy4Mn trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Mn2+ atoms.

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Materials Data on Zn2GaSe4 by Materials Project

Zn2GaSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se+1.75- atoms to form ZnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Zn–Se bond lengths are 2.47 Å. Ga3+ is bonded to four equivalent Se+1.75- atoms to form GaSe4 tetrahedra that share corners with eight equivalent ZnSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Se+1.75- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ga3+ atom.

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Materials Data on CuSeClO5 by Materials Project

CuSeO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.23 Å. Both Cu–Cl bond lengths are 2.21 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.92 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu 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 single-bond geometry to one Cu atom. Cl is bonded in a distorted single-bond geometry to two Cu atoms.

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Materials Data on Tl2Pd3Se2 by Materials Project

Pd3Tl2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to four Tl and two equivalent Se atoms. There are two shorter (2.95 Å) and two longer (3.09 Å) Pd–Tl bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing TlPd6Se2 hexagonal bipyramids. Both Tl–Se bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Tl atom.

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Materials Data on Se2NO6 by Materials Project

N2(SeO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbV(Cu3Se4)2 by Materials Project

NbV(Cu3Se4)2 is Stannite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All V–Se bond lengths are 2.36 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra, an edgeedge with one NbSe4 tetrahedra, and an edgeedge with one VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNbCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one V5+ and three Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with six SeNbCu3 tetrahedra and edges with three equivalent SeVCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSmSeS by Materials Project

SmPrSeS is Halite, Rock Salt-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to two equivalent Se and four equivalent S atoms to form SmSe2S4 octahedra that share corners with six equivalent SmSe2S4 octahedra, edges with four equivalent SmSe2S4 octahedra, and edges with eight equivalent PrSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sm–Se bond lengths are 2.93 Å. All Sm–S bond lengths are 2.93 Å. Pr is bonded to four equivalent Se and two equivalent S atoms to form PrSe4S2 octahedra that share corners with six equivalent PrSe4S2 octahedra, edges with four equivalent PrSe4S2 octahedra, and edges with eight equivalent SmSe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Se bond lengths are 2.93 Å. Both Pr–S bond lengths are 2.93 Å. Se is bonded to two equivalent Sm and four equivalent Pr atoms to form SePr4Sm2 octahedra that share corners with six equivalent SePr4Sm2 octahedra, edges with four equivalent SePr4Sm2 octahedra, and edges with eight equivalent SPr2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to four equivalent Sm and two equivalent Pr atoms to form SPr2Sm4 octahedra that share corners with six equivalent SPr2Sm4 octahedra, edges with four equivalent SPr2Sm4 octahedra, and edges with eight equivalent SePr4Sm2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗