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DOE OSTI2020

Materials Data on BiPd6Se by Materials Project

Pd6BiSe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Pd, three equivalent Bi, and one Se atom. There are three shorter (2.71 Å) and one longer (2.88 Å) Pd–Pd bond lengths. All Pd–Bi bond lengths are 2.90 Å. The Pd–Se bond length is 2.58 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four equivalent Pd, one Bi, and three equivalent Se atoms. There are one shorter (2.78 Å) and three longer (2.93 Å) Pd–Pd bond lengths. The Pd–Bi bond length is 2.97 Å. All Pd–Se bond lengths are 2.76 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.17 Å. Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to eight Pd atoms.

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Materials Data on AgPd3Se by Materials Project

AgPd3Se crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Ag and two equivalent Se atoms. There are a spread of Pd–Ag bond distances ranging from 3.04–3.28 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Pd–Se bond lengths. Ag is bonded in a 9-coordinate geometry to twelve equivalent Pd, one Ag, and three equivalent Se atoms. The Ag–Ag bond length is 2.85 Å. All Ag–Se bond lengths are 3.14 Å. Se is bonded in a 9-coordinate geometry to six equivalent Pd and three equivalent Ag atoms.

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Materials Data on BaAl4Se7 by Materials Project

BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 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 Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

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Materials Data on Cs2U(PtSe2)3 by Materials Project

Cs2Pt3USe6 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. There are four shorter (3.58 Å) and four longer (3.59 Å) Cs–Se bond lengths. 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 3.82–4.26 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.86 Å) and two longer (2.89 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 28–82°.

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Materials Data on Ga3Cu3SiSe8 by Materials Project

Cu3Ga3SiSe8 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. 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 two equivalent CuSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six GaSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.45 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 four equivalent CuSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Si–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Ga3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded to two Cu1+ and two Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra.

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Materials Data on YbErSe2 by Materials Project

YbErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Se atoms to form YbSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.91 Å. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Er–Se bond lengths are 2.87 Å. Se is bonded to three equivalent Yb and three equivalent Er atoms to form a mixture of corner and edge-sharing SeYb3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on TlCr3Se5 by Materials Project

Cr3TlSe5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.53 Å) and two longer (2.57 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.60 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.50–2.67 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.76 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded to five Cr3+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.

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Materials Data on SmGdSe2 by Materials Project

GdSmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six equivalent Se atoms to form GdSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Se bond lengths are 2.94 Å. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Se bond lengths are 2.95 Å. Se is bonded to three equivalent Gd and three equivalent Sm atoms to form a mixture of edge and corner-sharing SeSm3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on NaCu2(SeO5)2 by Materials Project

NaCu2(SeO5)2 crystallizes in the monoclinic C2/m 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 2.68–2.82 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.46 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Cu, and one Se atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.

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Materials Data on In2Bi3Se7I by Materials Project

In2Bi3Se7I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of In–Se bond distances ranging from 2.67–3.32 Å. In the second In3+ site, In3+ is bonded to four Se2- and one I1- atom to form a mixture of distorted edge and corner-sharing InSe4I trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–2.81 Å. The In–I bond length is 3.44 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.01 Å. Both Bi–I bond lengths are 3.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.07 Å. Both Bi–I bond lengths are 3.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.43 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one In3+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. I1- is bonded in a 5-coordinate geometry to one In3+ and four Bi3+ atoms.

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Materials Data on Cr6Co2CuSe12 by Materials Project

Cr6Co2CuSe12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent CoSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.48–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.62 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve CrSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.47–2.52 Å. Cu2+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve CrSe6 octahedra, edges with two equivalent CuSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.54 Å) and four longer (2.59 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Cu2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom.

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Materials Data on MnCd(GaSe2)4 by Materials Project

MnCd(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.57 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.

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Materials Data on Hf9Mo4Se by Materials Project

Hf9Mo4Se 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 distorted T-shaped geometry to two equivalent Mo and one Se atom. Both Hf–Mo bond lengths are 2.93 Å. The Hf–Se bond length is 3.17 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Se atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.10 Å. The Hf–Se bond length is 2.75 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.88 Å. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Pd3(PbSe)2 by Materials Project

Pd3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four Pb and two equivalent Se atoms. There are two shorter (3.03 Å) and two longer (3.04 Å) Pd–Pb bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing PbPd6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.18 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Pb atom.

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Materials Data on H18Se3(NO3)4 by Materials Project

(NH3)2(N2H)2H2(HNO2)2(H2O)4(H3SeO3)4(H2SeO2)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; two diazene molecules; two hydrogen molecules; two hydroxylamine, n-hydroxy- molecules; four water molecules; two H2SeO2 clusters; and two H3SeO3 clusters. In each H2SeO2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.53 Å. Se2- is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In each H3SeO3 cluster, there are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.52 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.

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Materials Data on Nb3CoSe6 by Materials Project

Nb3CoSe6 is Ilmenite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.62 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.62 Å) Nb–Se bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. In the second Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.

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Materials Data on Hg12Se6O25 by Materials Project

(Hg2SeO4)12O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Hg2SeO4 framework. In the Hg2SeO4 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted edge-sharing HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.65 Å. Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom.

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DOE OSTI2020

Materials Data on Dy4FeSe7 by Materials Project

Dy4FeSe7 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 FeSe6 octahedra, an edgeedge with one FeSe6 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 18–75°. There are a spread of Dy–Se bond distances ranging from 2.87–3.20 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 FeSe6 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 23–68°. There are a spread of Dy–Se bond distances ranging from 2.83–3.11 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 FeSe6 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 50–51°. There are a spread of Dy–Se bond distances ranging from 2.78–2.85 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 FeSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent FeSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Dy–Se bond distances ranging from 2.80–2.91 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent FeSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–Se bond distances ranging from 2.60–2.76 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Fe2+ atom to form distorted SeDy4Fe trigonal bipyramids that share corners with five SeDy3Fe tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Fe2 square pyramids, an edgeedge with one SeDy4 tetrahedra, and edges with two equivalent SeDy4Fe trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with five SeDy3Fe tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Fe2 square pyramids, an edgeedge with one SeDy3Fe tetrahedra, and edges with three SeDy4Fe trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with four equivalent SeDy3Fe tetrahedra, corners with two equivalent SeDy4Fe trigonal bipyramids, an edgeedge with one SeDy3Fe2 square pyramid, edges with three SeDy3Fe tetrahedra, and edges with two equivalent SeDy5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Fe2+ atom to form distorted SeDy3Fe tetrahedra that share corners with four equivalent SeDy3Fe2 square pyramids, corners with three SeDy3Fe tetrahedra, corners with five SeDy4Fe trigonal bipyramids, an edgeedge with one SeDy3Fe2 square pyramid, and an edgeedge with one SeDy5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share a cornercorner with one SeDy3Fe2 square pyramid, corners with three SeDy3Fe tetrahedra, corners with four equivalent SeDy4Fe trigonal bipyramids, and edges with three SeDy4Fe trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Fe2+ atoms.

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