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DOE OSTI2020

Materials Data on Ta2NiSe5 by Materials Project

Ta2NiSe5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ta2NiSe5 sheets oriented in the (0, 1, 0) direction. Ta4+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 octahedra, edges with four equivalent TaSe6 octahedra, and edges with two equivalent NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ta–Se bond distances ranging from 2.55–2.70 Å. Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two equivalent NiSe4 tetrahedra and edges with four equivalent TaSe6 octahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Ni–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta4+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ta4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni3Se8 by Materials Project

Ta2Ni3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent NiSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are four shorter (2.38 Å) and one longer (2.49 Å) Ni–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaSe2 by Materials Project

LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TaSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TaSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Li–Se bond lengths are 2.69 Å. Ta3+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent TaSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ta3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ta3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTaSe3 by Materials Project

BaTaSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are six shorter (3.59 Å) and six longer (3.64 Å) Ba–Se bond lengths. Ta4+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. All Ta–Se bond lengths are 2.63 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaSe3 by Materials Project

CsTaSe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Se2- atoms to form CsSe12 cuboctahedra that share corners with six equivalent CsSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent CsSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.89–3.91 Å. Ta5+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent CsSe12 cuboctahedra, faces with six equivalent CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are three shorter (2.47 Å) and three longer (2.79 Å) Ta–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2PtSe7 by Materials Project

Ta2PtSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2PtSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.64–2.78 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent PtSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.51–2.73 Å. Pt4+ is bonded to six Se2- atoms to form PtSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent PtSe6 octahedra. There are a spread of Pt–Se bond distances ranging from 2.53–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pt4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4GaSe8 by Materials Project

GaTa4Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta+3.25+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent TaSe6 pentagonal pyramids. There are three shorter (2.55 Å) and three longer (2.80 Å) Ta–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent TaSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2NiSe7 by Materials Project

Ta2NiSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2NiSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent NiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.50–2.76 Å. Ni4+ is bonded to six Se2- atoms to form distorted NiSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent NiSe6 octahedra. There are a spread of Ni–Se bond distances ranging from 2.42–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Ni4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ni4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiSe4 by Materials Project

TiTaSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiTaSe4 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.60 Å) Ti–Se bond lengths. Ta4+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with four equivalent TiSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.61 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Ta4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(TaSe2)3 by Materials Project

Na2(TaSe2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.97 Å) and three longer (2.98 Å) Na–Se bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.63 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.62 Å) and two longer (2.63 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa2Ta3 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and three Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa2Ta3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TaSe2)3 by Materials Project

K3(TaSe2)4K(TaSe2)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one K(TaSe2)2 sheet oriented in the (0, 0, 1) direction and one K3(TaSe2)4 sheet oriented in the (0, 0, 1) direction. In the K(TaSe2)2 sheet, K1+ is bonded in a 12-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.21 Å. Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the K3(TaSe2)4 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six Se2- atoms. There are three shorter (3.20 Å) and three longer (3.22 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.22 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ta+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fourth Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2In(ReSe4)2 by Materials Project

TaSe2TaInSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaInSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.54 Å) Re–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped 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 TaInSe2 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.62 Å) Ta–Se bond lengths. In1+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All In–Se bond lengths are 3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+4.50+ and three equivalent In1+ atoms. In the TaSe2 sheet, Ta+4.50+ 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 Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(InSe3)2 by Materials Project

Ta3(InSe3)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one Ta3(InSe3)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.30 Å) and three longer (3.35 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ and three equivalent In1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.33+ and three equivalent In1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ga(ReSe4)2 by Materials Project

TaSe2TaGaSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaGaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.53 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped 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 TaGaSe2 sheet, Ta+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. Ga3+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ga3+ atoms. In the TaSe2 sheet, Ta+3.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Re2SnSe8 by Materials Project

TaSe2TaSnSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSnSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. There are three shorter (2.52 Å) and three longer (2.58 Å) Re–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped 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 TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.60 Å) and three longer (2.61 Å) Ta–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TaSnSe2 sheet, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.60 Å) and three longer (2.61 Å) Ta–Se bond lengths. Sn2+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Sn–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ and three equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSe2 by Materials Project

TaSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. 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↗
DOE OSTI2020

Materials Data on TaTlSe3 by Materials Project

TaTlSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.40–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSe2 by Materials Project

TaSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

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