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DOE OSTI2020

Materials Data on Rh3(PbSe)2 by Materials Project

Rh3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded in a distorted linear geometry to four Pb and two equivalent Se atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Rh–Pb bond lengths. Both Rh–Se bond lengths are 2.45 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Rh and two equivalent Se atoms to form corner-sharing PbRh6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.14 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six equivalent Rh atoms. Se is bonded in a 4-coordinate geometry to three equivalent Rh and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co(ReSe4)2 by Materials Project

TaReCoSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCoSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaReCoSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.52 Å) and three longer (2.59 Å) Re–Se bond lengths. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CoSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.37 Å) and three longer (2.49 Å) Co–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Co2+ atoms to form distorted edge-sharing SeTa3Co3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu9Se5 by Materials Project

Cu9Se5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.65 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.70 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbTe2SeF6 by Materials Project

TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ag(BiSe2)3 by Materials Project

Ag(BiSe2)2Bi(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two bismuth molecules; four selenium molecules; and one Ag(BiSe2)2 sheet oriented in the (0, 0, 1) direction. In the Ag(BiSe2)2 sheet, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.63 Å. Bi+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Bi–Se bond lengths are 2.71 Å. Se2- is bonded in a distorted linear geometry to one Ag1+, one Bi+3.67+, and one Se2- atom. The Se–Se bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Na–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4FeSe7 by Materials Project

Ho4FeSe7 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 in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–3.27 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.82–3.12 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 FeSe6 octahedra, and edges with two equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ho–Se bond distances ranging from 2.78–2.81 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 FeSe6 octahedra, edges with two equivalent HoSe6 octahedra, and edges with three equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of Ho–Se bond distances ranging from 2.78–2.91 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with three HoSe6 octahedra, edges with two equivalent FeSe6 octahedra, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Fe–Se bond distances ranging from 2.45–2.61 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ho3+ and one Fe2+ atom to form distorted SeHo4Fe trigonal bipyramids that share corners with four equivalent SeHo4 tetrahedra, edges with two equivalent SeHo3Fe2 square pyramids, an edgeedge with one SeHo4 tetrahedra, and edges with two equivalent SeHo4Fe trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ho3+ and two equivalent Fe2+ atoms to form SeHo3Fe2 square pyramids that share a cornercorner with one SeHo4 tetrahedra, edges with two equivalent SeHo3Fe2 square pyramids, and edges with two equivalent SeHo4Fe trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Fe2+ atom. In the sixth Se2- site, Se2- is bonded to four Ho3+ atoms to form distorted SeHo4 tetrahedra that share a cornercorner with one SeHo3Fe2 square pyramid, corners with two equivalent SeHo4 tetrahedra, corners with four equivalent SeHo4Fe trigonal bipyramids, and an edgeedge with one SeHo4Fe trigonal bipyramid. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2U3(SeO10)2 by Materials Project

Li2U3(SeO10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.80–2.74 Å. In the second U site, U is bonded to seven O atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.45 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 1.72–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two U and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to two U and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a trigonal planar geometry to three U atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a linear geometry to one Li and one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a linear geometry to one Li and one U atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Te4Se by Materials Project

Tm5Te4Se is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Te atoms to form TmTe6 octahedra that share corners with six TmTe4Se2 octahedra and edges with twelve TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Tm–Te bond lengths are 3.03 Å. In the second Tm site, Tm is bonded to four Te and two equivalent Se atoms to form a mixture of edge and corner-sharing TmTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (3.09 Å) and three longer (3.12 Å) Tm–Te bond lengths. Both Tm–Se bond lengths are 2.79 Å. In the third Tm site, Tm is bonded to five Te and one Se atom to form a mixture of distorted edge and corner-sharing TmTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tm–Te bond distances ranging from 3.04–3.18 Å. The Tm–Se bond length is 2.75 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six Tm atoms to form TeTm6 octahedra that share a cornercorner with one SeTm6 octahedra, corners with five TeTm6 octahedra, edges with two equivalent SeTm6 octahedra, and edges with ten TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second Te site, Te is bonded to six Tm atoms to form TeTm6 octahedra that share corners with two equivalent SeTm6 octahedra, corners with four TeTm6 octahedra, edges with three equivalent SeTm6 octahedra, and edges with nine TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with six TeTm6 octahedra, edges with two equivalent SeTm6 octahedra, and edges with ten TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.

36 MATERIALS SCIENCE↗
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Materials Data on Sm(GaSe2)2 by Materials Project

Sm(GaSe2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.15 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Sm–Se bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.06 Å) and four longer (3.11 Å) Sm–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.47–2.54 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 trigonal pyramids. There are three shorter (2.54 Å) and one longer (2.56 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm4CrSe7 by Materials Project

Tm4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.83–3.19 Å. In the second Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with two equivalent CrSe6 octahedra, corners with six TmSe6 octahedra, edges with four TmSe6 octahedra, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–Se bond distances ranging from 2.80–3.07 Å. In the third Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with two equivalent TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, and edges with three equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Tm–Se bond distances ranging from 2.78–2.81 Å. In the fourth Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with four equivalent TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, edges with three equivalent CrSe6 octahedra, and an edgeedge with one TmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Tm–Se bond distances ranging from 2.76–2.88 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three TmSe6 octahedra, corners with two equivalent TmSe7 pentagonal bipyramids, edges with two equivalent CrSe6 octahedra, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Cr–Se bond distances ranging from 2.58–2.73 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Tm3+ and one Cr2+ atom to form distorted SeTm4Cr trigonal bipyramids that share corners with five SeTm3Cr tetrahedra, corners with two equivalent SeTm5 trigonal bipyramids, edges with two equivalent SeTm3Cr2 square pyramids, an edgeedge with one SeTm4 tetrahedra, and edges with two equivalent SeTm4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Tm3+ and two equivalent Cr2+ atoms to form distorted SeTm3Cr2 square pyramids that share corners with five SeTm3Cr tetrahedra, corners with two equivalent SeTm5 trigonal bipyramids, edges with two equivalent SeTm3Cr2 square pyramids, an edgeedge with one SeTm3Cr tetrahedra, and edges with three SeTm4Cr trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Tm3+ atoms to form distorted SeTm5 trigonal bipyramids that share corners with two equivalent SeTm3Cr2 square pyramids, corners with four equivalent SeTm3Cr tetrahedra, corners with two equivalent SeTm4Cr trigonal bipyramids, an edgeedge with one SeTm3Cr2 square pyramid, edges with three SeTm3Cr tetrahedra, and edges with two equivalent SeTm5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the fifth Se2- site, Se2- is bonded to three Tm3+ and one Cr2+ atom to form distorted SeTm3Cr tetrahedra that share corners with four equivalent SeTm3Cr2 square pyramids, corners with three SeTm3Cr tetrahedra, corners with five SeTm4Cr trigonal bipyramids, an edgeedge with one SeTm3Cr2 square pyramid, and an edgeedge with one SeTm5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Tm3+ atoms to form distorted SeTm4 tetrahedra that share a cornercorner with one SeTm3Cr2 square pyramid, corners with three SeTm3Cr tetrahedra, corners with four equivalent SeTm4Cr trigonal bipyramids, and edges with three SeTm4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Tm3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on V5Se4 by Materials Project

V5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All V–Se bond lengths are 2.65 Å. In the second V site, V is bonded to five equivalent Se atoms to form a mixture of distorted corner and edge-sharing VSe5 square pyramids. There are a spread of V–Se bond distances ranging from 2.48–2.53 Å. Se is bonded in a 6-coordinate geometry to six V atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2As2Se6O by Materials Project

Cs2As2Se6O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to four Se1- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.68–4.00 Å. The Cs–O bond length is 3.26 Å. As3+ is bonded in a distorted T-shaped geometry to three Se1- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.47 Å. There are three inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one As3+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one As3+, and one Se1- atom. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one As3+ and one O2- atom. The Se–O bond length is 2.05 Å. O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cs1+ and two equivalent Se1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3GeSe3 by Materials Project

Cs3GeSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.73 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SeS by Materials Project

Ce2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Se and two equivalent S atoms to form a mixture of edge and corner-sharing CeSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Se bond lengths are 2.91 Å. Both Ce–S bond lengths are 2.91 Å. In the second Ce site, Ce is bonded to two equivalent Se and four equivalent S atoms to form CeSe2S4 octahedra that share corners with six equivalent CeSe2S4 octahedra and edges with twelve CeSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Se bond lengths are 2.91 Å. All Ce–S bond lengths are 2.91 Å. Se is bonded to six Ce atoms to form SeCe6 octahedra that share corners with six equivalent SeCe6 octahedra, edges with four equivalent SeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent SCe6 octahedra, and edges with eight equivalent SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4FeSe5 by Materials Project

FeZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent FeSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.48 Å) Fe–Se bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) Zn–Se bond lengths. In the second 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 third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Fe 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 equivalent Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. The Se–Zn bond length is 2.48 Å. In the fifth Se2- site, Se2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SeZnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Pb2SeS by Materials Project

Ni3Pb2SeS crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb, one Se, and one S atom. There are a spread of Ni–Pb bond distances ranging from 2.85–2.88 Å. The Ni–Se bond length is 2.31 Å. The Ni–S bond length is 2.16 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni, one Se, and one S atom to form distorted corner-sharing PbNi6SeS hexagonal bipyramids. The Pb–Se bond length is 3.17 Å. The Pb–S bond length is 3.22 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaV(Cu3Se4)2 by Materials Project

TaV(Cu3Se4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 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 2.37 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 TaSe4 tetrahedra, and an edgeedge with one VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.47 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 equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent 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 V5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeVCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with six SeVCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.

36 MATERIALS SCIENCE↗