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DOE OSTI2020

Materials Data on TaCr2 by Materials Project

Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LaTa6(Br5O)3 by Materials Project

Cs2LaTa6Br15O3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.76–3.93 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.57 Å. All La–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.78 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one La, and one Ta atom. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiTa by Materials Project

Na2LiTa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ta atoms to form distorted edge-sharing NaNa4Ta4 tetrahedra. All Na–Na bond lengths are 3.10 Å. All Na–Ta bond lengths are 3.10 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to four equivalent Na, four equivalent Li, and six equivalent Ta atoms. All Na–Li bond lengths are 3.10 Å. All Na–Ta bond lengths are 3.58 Å. Li is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Ta atoms. All Li–Ta bond lengths are 3.10 Å. Ta is bonded in a distorted body-centered cubic geometry to ten Na and four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTa2NO5 by Materials Project

LaTa2NO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.67 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.53–2.65 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form distorted TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. The Ta–N bond length is 1.88 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.31 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the third Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There is one shorter (1.98 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 1.96–2.21 Å. In the fourth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. The Ta–N bond length is 1.95 Å. There are a spread of Ta–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Ta5+ atoms to form distorted corner-sharing OLa2Ta2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded to two La3+ and two Ta5+ atoms to form distorted corner-sharing OLa2Ta2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiNi6 by Materials Project

TiTaNi6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ti–Ni bond lengths. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ta–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.63 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra.

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 Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.89 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Ta atoms. In the third O site, O is bonded to three Sr, one La, and two equivalent Al atoms to form distorted OSr3LaAl2 octahedra that share corners with two equivalent OSr3LaAl2 octahedra and faces with eight OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the sixth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eleventh O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CeTa6(Br5O)3 by Materials Project

Cs2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.25 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.56 Å. All Ce–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Al4O14 by Materials Project

Ta3Al4O14 is Hydrophilite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Al atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ta atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa4O12 by Materials Project

GdTa4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Gd–O bond distances ranging from 2.40–3.12 Å. Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and two equivalent Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Gd and two equivalent Ta atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Gd and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LaTa6(Br5O)3 by Materials Project

Rb2LaTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.89 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.55 Å. All La–Br bond lengths are 3.34 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one La, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CeTa6(Br5O)3 by Materials Project

Rb2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.66–3.85 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.53 Å. All Ce–Br bond lengths are 3.30 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 2.00 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.77 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Be15Ni8 by Materials Project

Be15Ta6Ni8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Ta, and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing BeTa4Be4Ni4 cuboctahedra. All Be–Be bond lengths are 2.18 Å. All Be–Ta bond lengths are 2.71 Å. All Be–Ni bond lengths are 2.33 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.27 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Ta, and three equivalent Ni atoms. All Be–Be bond lengths are 2.32 Å. All Be–Ta bond lengths are 2.64 Å. All Be–Ni bond lengths are 2.31 Å. Ta is bonded in a 12-coordinate geometry to eight Be and four equivalent Ni atoms. All Ta–Ni bond lengths are 2.62 Å. Ni is bonded in a 10-coordinate geometry to seven Be and three equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3WS8 by Materials Project

TaWS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction and two TaWS4 sheets oriented in the (0, 0, 1) direction. In each TaS2 sheet, Ta+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.67+ atoms. In each TaWS4 sheet, Ta+4.67+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent WS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ta–S bond lengths. W2+ is bonded to six S2- atoms to form distorted WS6 pentagonal pyramids that share edges with two equivalent WS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.67+ and one W2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.67+ and two equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Be2 by Materials Project

Be2Ta3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to one Be and eight Ta atoms. The Be–Be bond length is 2.10 Å. There are a spread of Be–Ta bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four equivalent Be atoms. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Cu(ReSe4)2 by Materials Project

TaReCuSe4TaSe2ReSe2 is Molybdenite-derived structured and 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 TaReCuSe4 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 equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReCuSe4 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 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 CuSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.51 Å) and three longer (2.66 Å) Re–Se bond lengths. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CuSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.67 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta+4.50+ and three equivalent Cu1+ atoms to form distorted SeTa3Cu3 pentagonal pyramids that share corners with three equivalent SeCu3Re3 pentagonal pyramids and edges with nine SeTa3Cu3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCu3Re3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ 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 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↗