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DOE OSTI2020

Materials Data on Cr4Cu3Se8 by Materials Project

Cr4Cu3Se8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with nine CuSe4 tetrahedra and edges with two equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.52–2.57 Å. In the second Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–2.75 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.39 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (2.35 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.41 Å) and two longer (2.44 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms. In the third Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms.

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Materials Data on Ce2USe4 by Materials Project

UCe2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Se atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent CeSe8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.11 Å) U–Se bond lengths. Ce is bonded to eight equivalent Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. Se is bonded to two equivalent U and four equivalent Ce atoms to form a mixture of distorted edge, face, and corner-sharing SeCe4U2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

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Materials Data on YSeF by Materials Project

YSeF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe2F6 hexagonal bipyramids, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the second Y3+ site, Y3+ is bonded to two Se2- and six F1- atoms to form YSe2F6 hexagonal bipyramids that share corners with four equivalent YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe2F6 hexagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.84 Å) and one longer (2.88 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.31–2.48 Å. In the third Y3+ site, Y3+ is bonded to four Se2- and three F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F6 hexagonal bipyramids, and edges with four equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded to four Se2- and three equivalent F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F6 hexagonal bipyramids, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.30 Å) and one longer (2.35 Å) Y–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one F1- atom. The Se–F bond length is 3.09 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.

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Materials Data on AlH4(SeO4)2 by Materials Project

AlH4(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two H and one Se atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Se atom.

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Materials Data on Nd7V(Se2O)4 by Materials Project

Nd7VO4Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.03 Å) and two longer (3.25 Å) Nd–Se bond lengths. There are two shorter (2.37 Å) and one longer (2.38 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Nd–Se bond distances ranging from 3.08–3.19 Å. There are two shorter (2.38 Å) and one longer (2.40 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded to six Se2- atoms to form edge-sharing NdSe6 octahedra. There are two shorter (2.92 Å) and four longer (2.96 Å) Nd–Se bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Nd–Se bond distances ranging from 2.94–3.23 Å. The Nd–O bond length is 2.44 Å. V3+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All V–Se bond lengths are 2.70 Å. Both V–O bond lengths are 1.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 square pyramids that share corners with two equivalent SeNd5 square pyramids, corners with five ONd3V tetrahedra, edges with three equivalent SeNd5 square pyramids, and an edgeedge with one ONd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one V3+ atom to form ONd3V tetrahedra that share corners with two equivalent SeNd5 square pyramids, corners with three equivalent ONd3V tetrahedra, and edges with two equivalent ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with three equivalent SeNd5 square pyramids, corners with two equivalent ONd4 tetrahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent ONd3V tetrahedra.

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Materials Data on Ta2Se by Materials Project

Ta2Se crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two Ta2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.70 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one Se atom. The Ta–Se bond length is 2.85 Å. Se is bonded in a 5-coordinate geometry to five Ta atoms.

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Materials Data on Rh3Se by Materials Project

Rh3Se is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Se atoms to form distorted RhRh8Se4 cuboctahedra that share corners with four equivalent SeRh12 cuboctahedra, corners with fourteen RhRh8Se4 cuboctahedra, edges with six equivalent SeRh12 cuboctahedra, edges with twelve RhRh8Se4 cuboctahedra, faces with four equivalent SeRh12 cuboctahedra, and faces with sixteen RhRh8Se4 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.74–2.83 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Rh–Se bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Se atoms to form distorted RhRh8Se4 cuboctahedra that share corners with four equivalent SeRh12 cuboctahedra, corners with fourteen RhRh8Se4 cuboctahedra, edges with six equivalent SeRh12 cuboctahedra, edges with twelve equivalent RhRh8Se4 cuboctahedra, faces with four equivalent SeRh12 cuboctahedra, and faces with sixteen RhRh8Se4 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.80 Å) Rh–Se bond lengths. Se is bonded to twelve Rh atoms to form SeRh12 cuboctahedra that share corners with six equivalent SeRh12 cuboctahedra, corners with twelve equivalent RhRh8Se4 cuboctahedra, edges with eighteen RhRh8Se4 cuboctahedra, faces with eight equivalent SeRh12 cuboctahedra, and faces with twelve RhRh8Se4 cuboctahedra.

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Materials Data on K2Dy4Cu4Se9 by Materials Project

K2Dy4Cu4Se9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.99 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent DySe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Dy–Se bond distances ranging from 2.83–2.93 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with three DySe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent DySe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Dy–Se bond distances ranging from 2.81–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent DySe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Cu–Se bond distances ranging from 2.47–2.60 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one DySe6 octahedra, corners with four CuSe4 tetrahedra, and edges with four DySe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–Se bond distances ranging from 2.46–2.62 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, three equivalent Dy3+, and two equivalent Cu1+ atoms to form distorted SeKDy3Cu2 octahedra that share corners with two equivalent SeK2Dy3Cu octahedra and edges with four equivalent SeKDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Dy3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Dy3+, and one Cu1+ atom to form distorted SeK2Dy3Cu octahedra that share corners with two equivalent SeKDy3Cu2 octahedra and edges with four equivalent SeK2Dy3Cu octahedra. The corner-sharing octahedral tilt angles are 41°. In the fifth Se2- site, Se2- is bonded in a square co-planar geometry to two equivalent K1+ and four equivalent Dy3+ atoms.

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Materials Data on RbSeBr3 by Materials Project

RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve Br atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.84–3.97 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.76 Å) and two longer (2.77 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

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Materials Data on CsSeBr3 by Materials Project

CsSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.87–3.99 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

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Materials Data on TlCdSe2 by Materials Project

CdTlSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se+1.50- atoms to form CdSe6 octahedra that share corners with twelve equivalent TlSe6 octahedra, edges with six equivalent CdSe6 octahedra, and faces with two equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–Se bond lengths are 2.87 Å. Tl1+ is bonded to six equivalent Se+1.50- atoms to form TlSe6 octahedra that share corners with twelve equivalent CdSe6 octahedra, edges with six equivalent TlSe6 octahedra, and faces with two equivalent CdSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Tl–Se bond lengths are 3.09 Å. Se+1.50- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Tl1+ atoms.

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Materials Data on MnCoSe by Materials Project

CoMnSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Se atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Se bond lengths are 2.81 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Se atoms. All Co–Se bond lengths are 2.44 Å. Se is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Zn2Se3 by Materials Project

Na2Zn2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six ZnSe4 tetrahedra, corners with six equivalent NaSe5 trigonal bipyramids, edges with five NaSe6 octahedra, and edges with six ZnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 3.02–3.14 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight ZnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, edges with four ZnSe4 tetrahedra, and faces with two equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 3.04–3.14 Å. In the third Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with five NaSe6 octahedra, corners with six ZnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three ZnSe4 tetrahedra, edges with two equivalent NaSe5 trigonal bipyramids, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Na–Se bond distances ranging from 2.86–3.43 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three NaSe6 octahedra, corners with five ZnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one ZnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Zn–Se bond distances ranging from 2.48–2.55 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with two NaSe6 octahedra, edges with two ZnSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Zn–Se bond distances ranging from 2.47–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four Na1+ and three Zn2+ atoms. In the second Se2- site, Se2- is bonded to three Na1+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing SeNa3Zn3 pentagonal pyramids. In the third Se2- site, Se2- is bonded to four Na1+ and two Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa4Zn2 pentagonal pyramids.

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Materials Data on BiRhSe by Materials Project

RhBiSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded to three equivalent Bi and three equivalent Se atoms to form RhBi3Se3 octahedra that share corners with twelve equivalent RhBi3Se3 octahedra, corners with three equivalent BiRh3Se trigonal pyramids, and corners with three equivalent SeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Rh–Bi bond lengths are 2.72 Å. All Rh–Se bond lengths are 2.57 Å. Bi is bonded to three equivalent Rh and one Se atom to form distorted BiRh3Se trigonal pyramids that share corners with three equivalent RhBi3Se3 octahedra, corners with six equivalent BiRh3Se trigonal pyramids, and corners with nine equivalent SeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.77 Å. Se is bonded to three equivalent Rh and one Bi atom to form SeBiRh3 trigonal pyramids that share corners with three equivalent RhBi3Se3 octahedra, corners with six equivalent SeBiRh3 trigonal pyramids, and corners with nine equivalent BiRh3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

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Materials Data on Zn5Se4S by Materials Project

Zn5Se4S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing ZnSe3S tetrahedra. All Zn–Se bond lengths are 2.49 Å. The Zn–S bond length is 2.37 Å. In the second Zn2+ site, Zn2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing ZnSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. All Zn–S bond lengths are 2.44 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.

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DOE OSTI2020

Materials Data on Er4CrSe7 by Materials Project

Er4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four ErSe6 octahedra, corners with four equivalent CrSe6 octahedra, an edgeedge with one CrSe6 octahedra, edges with three equivalent ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–75°. There are a spread of Er–Se bond distances ranging from 2.86–3.20 Å. In the second Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with two equivalent CrSe6 octahedra, corners with six ErSe6 octahedra, edges with four ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Er–Se bond distances ranging from 2.83–3.09 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with six ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Er–Se bond distances ranging from 2.79–2.83 Å. In the fourth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, edges with three equivalent CrSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Er–Se bond distances ranging from 2.78–2.90 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three ErSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent CrSe6 octahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Cr–Se bond distances ranging from 2.60–2.73 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Er3+ and one Cr2+ atom to form distorted SeEr4Cr trigonal bipyramids that share corners with five SeEr3Cr tetrahedra, corners with two equivalent SeEr5 trigonal bipyramids, an edgeedge with one SeEr4 tetrahedra, and edges with four SeEr4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Er3+ and two equivalent Cr2+ atoms to form distorted SeEr3Cr2 trigonal bipyramids that share corners with five SeEr3Cr tetrahedra, corners with two equivalent SeEr5 trigonal bipyramids, an edgeedge with one SeEr3Cr tetrahedra, and edges with five SeEr4Cr trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form distorted SeEr5 trigonal bipyramids that share corners with four equivalent SeEr3Cr tetrahedra, corners with four SeEr4Cr trigonal bipyramids, edges with three SeEr3Cr tetrahedra, and edges with three SeEr3Cr2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the fifth Se2- site, Se2- is bonded to three Er3+ and one Cr2+ atom to form distorted SeEr3Cr tetrahedra that share corners with three SeEr3Cr tetrahedra, corners with nine SeEr4Cr trigonal bipyramids, and edges with two SeEr3Cr2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Er3+ atoms to form distorted SeEr4 tetrahedra that share corners with three SeEr3Cr tetrahedra, corners with five SeEr4Cr trigonal bipyramids, and edges with three SeEr4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In3SnSe8 by Materials Project

Tl3In3SnSe8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted tetrahedral geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.70–2.76 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–2.90 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.22 Å) and two longer (3.31 Å) In–Se bond lengths. Sn4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are two shorter (2.80 Å) and two longer (3.06 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12C4Se2I3 by Materials Project

InC4H12Se2I3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four InC4H12Se2I3 clusters. In3+ is bonded in a trigonal bipyramidal geometry to two Se2- and three I1- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) In–Se bond lengths. There are one shorter (2.75 Å) and two longer (2.76 Å) In–I bond lengths. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. In the fourth C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two C2- atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two C2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗