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DOE OSTI2020

Materials Data on Ta3AlCr8 by Materials Project

Ta3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Cr, and three equivalent Al atoms. The Ta–Ta bond length is 3.04 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. All Ta–Al bond lengths are 2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Cr atoms. All Ta–Ta bond lengths are 2.98 Å. There are six shorter (2.85 Å) and six longer (2.87 Å) Ta–Cr bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Cr, and one Al atom. There are three shorter (2.85 Å) and nine longer (2.86 Å) Ta–Cr bond lengths. The Ta–Al bond length is 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Al atoms to form CrTa3Al3Cr6 cuboctahedra that share corners with twelve CrTa4Al2Cr6 cuboctahedra, edges with six equivalent CrTa3Al3Cr6 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. All Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to six Ta and six Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve CrTa4Al2Cr6 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrTa3Al3Cr6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cr–Cr bond lengths. In the third Cr site, Cr is bonded to four Ta, six Cr, and two equivalent Al atoms to form CrTa4Al2Cr6 cuboctahedra that share corners with eighteen CrTa3Al3Cr6 cuboctahedra, edges with six CrTa5AlCr6 cuboctahedra, and faces with eighteen CrTa3Al3Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.85 Å. In the fourth Cr site, Cr is bonded to five Ta, six Cr, and one Al atom to form CrTa5AlCr6 cuboctahedra that share corners with eighteen CrTa3Al3Cr6 cuboctahedra, edges with six CrTa5AlCr6 cuboctahedra, and faces with eighteen CrTa3Al3Cr6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.85 Å. Al is bonded in a 6-coordinate geometry to four Ta and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Mn8Si by Materials Project

Ta3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, twelve Mn, and three equivalent Si atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Mn bond distances ranging from 2.73–2.80 Å. All Ta–Si bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.78–2.82 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Mn, and one Si atom. There are a spread of Ta–Mn bond distances ranging from 2.74–2.90 Å. The Ta–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Si atoms to form MnTa3Mn6Si3 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa3Mn6Si3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.78 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Si atoms to form MnTa4Mn6Si2 cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.78 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Si atom to form distorted MnTa5Mn6Si cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.76 Å. Si is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Mn8Al by Materials Project

Ta3Mn8Al crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, twelve Mn, and three equivalent Al atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.76–2.82 Å. All Ta–Al bond lengths are 2.92 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.79–2.83 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Mn, and one Al atom. There are a spread of Ta–Mn bond distances ranging from 2.76–2.89 Å. The Ta–Al bond length is 2.85 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Al atoms to form MnTa3Mn6Al3 cuboctahedra that share corners with twelve MnTa4Mn6Al2 cuboctahedra, edges with six equivalent MnTa3Mn6Al3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Al2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Al3 cuboctahedra. There are three shorter (2.40 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Al atoms to form MnTa4Mn6Al2 cuboctahedra that share corners with eighteen MnTa3Mn6Al3 cuboctahedra, edges with six MnTa5Mn6Al cuboctahedra, and faces with eighteen MnTa3Mn6Al3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.80 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Al atom to form MnTa5Mn6Al cuboctahedra that share corners with eighteen MnTa3Mn6Al3 cuboctahedra, edges with six MnTa5Mn6Al cuboctahedra, and faces with eighteen MnTa3Mn6Al3 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.79 Å. Al is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Al3V4C3 by Materials Project

Ta2V4Al3C3 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.84 Å. All Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.18 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.88 Å. All Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.84 Å. All Ta–C bond lengths are 2.16 Å. There are eight inequivalent V sites. In the first V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.78 Å. All V–C bond lengths are 2.04 Å. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.78 Å. All V–C bond lengths are 2.04 Å. In the third V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.04 Å. In the fourth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.77 Å. All V–C bond lengths are 2.05 Å. In the fifth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.78 Å. All V–C bond lengths are 2.04 Å. In the sixth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.04 Å. In the seventh V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.75 Å. All V–C bond lengths are 2.04 Å. In the eighth V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.74 Å. All V–C bond lengths are 2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form distorted AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa6 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa6 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.99 Å. In the third Al site, Al is bonded to six V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form distorted AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa6 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa6 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–18°. All Al–Al bond lengths are 2.99 Å. In the fifth Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 2.99 Å. In the sixth Al site, Al is bonded to three equivalent Ta, three equivalent V, and six equivalent Al atoms to form distorted AlTa3Al6V3 cuboctahedra that share corners with six equivalent AlTa3Al6V3 cuboctahedra, corners with six CTa3V3 octahedra, edges with six equivalent AlTa3Al6V3 cuboctahedra, edges with six CTa3V3 octahedra, and faces with six equivalent AlTa3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 2.99 Å. There are six inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CTa6 octahedra. In the second C site, C is bonded to three equivalent Ta and three equivalent V atoms to form CTa3V3 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CTa3V3 octahedra. In the third C site, C is bonded to three equivalent Ta and three equivalent V atoms to form CTa3V3 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CTa3V3 octahedra. In the fourth C site, C is bonded to six V atoms to form CV6 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra. In the fifth C site, C is bonded to six V atoms to form CV6 octahedra that share corners with six AlAl6V6 cuboctahedra, edges with six AlAl6V6 cuboctahedra, and edges with six equivalent CV6 octahedra. In the sixth C site, C is bonded to six V atoms to form CV6 octahedra that share corners with six AlTa3Al6V3 cuboctahedra, edges with six AlTa3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Cl3O4)2 by Materials Project

Ta3(O2Cl3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ta3(O2Cl3)2 clusters. In each Ta3(O2Cl3)2 cluster, there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.53 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Cl atoms. Both Ta–O bond lengths are 1.75 Å. There are a spread of Ta–Cl bond distances ranging from 2.50–2.88 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.44–2.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a single-bond geometry to one Ta atom. In the fourth O site, O is bonded in a single-bond geometry to one Ta atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two Ta atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ta atom. In the sixth Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9P2O25 by Materials Project

Ta9P2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.44+ sites. In the first Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. In the second Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Ta–O bond distances ranging from 1.85–2.30 Å. In the third Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ta–O bond distances ranging from 1.86–2.32 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta+4.44+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. There is one shorter (1.85 Å) and one longer (2.03 Å) O–Ta bond length. In the third O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.44+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3O8 by Materials Project

Ta3O8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to 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 trigonal non-coplanar geometry to three Ta atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7(B4Ru3)2 by Materials Project

Ta7(Ru3B4)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.43 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are four shorter (2.37 Å) and one longer (2.69 Å) Ta–B bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. In the fourth Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are a spread of Ta–Ru bond distances ranging from 2.76–2.87 Å. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.51 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. The B–B bond length is 1.85 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3S2 by Materials Project

Ta3S2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. Both Ta–S bond lengths are 2.46 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with twelve STa4 trigonal pyramids, edges with four STa4 trigonal pyramids, faces with two equivalent TaTa12 cuboctahedra, and faces with four STa4 trigonal pyramids. There are a spread of Ta–Ta bond distances ranging from 2.83–2.96 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta and four S atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.73 Å. There are two inequivalent S sites. In the first S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with nine STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, an edgeedge with one STa4 trigonal pyramid, and a faceface with one TaTa12 cuboctahedra. In the second S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with eight STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2P by Materials Project

Ta2P crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three P atoms. There are a spread of Ta–P bond distances ranging from 2.57–2.75 Å. In the second Ta site, Ta is bonded to five P atoms to form distorted edge-sharing TaP5 trigonal bipyramids. There are a spread of Ta–P bond distances ranging from 2.50–2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.49–2.73 Å. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.64 Å) Ta–P bond lengths. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.56–3.05 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Ta–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the second P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the third P site, P is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2As by Materials Project

Ta2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to five As atoms to form distorted edge-sharing TaAs5 trigonal bipyramids. There are a spread of Ta–As bond distances ranging from 2.60–2.63 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.86 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.59 Å) and one longer (2.71 Å) Ta–As bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.77 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Ta–As bond distances ranging from 2.65–3.14 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms. In the third As site, As is bonded to seven Ta atoms to form distorted edge-sharing AsTa7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CrTe4 by Materials Project

Ta4CrTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CrTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are two shorter (2.87 Å) and two longer (2.93 Å) Ta–Te bond lengths. Cr is bonded in a distorted q6 geometry to eight Ta and two equivalent Cr atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–Cr bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4MoSe10 by Materials Project

Ta4MoSe10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoSe10 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.63 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are four shorter (2.59 Å) and two longer (2.64 Å) Ta–Se bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.63 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. Mo2+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are two shorter (2.58 Å) and four longer (2.59 Å) Mo–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4NiTe4 by Materials Project

Ta4NiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4NiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.90 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.91 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.88–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ta–Te bond lengths. Ni is bonded in a 10-coordinate geometry to eight Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four TaO6 pentagonal pyramids, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.90–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the eighth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.45 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, a cornercorner with one TaO6 pentagonal pyramid, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ta–O bond distances ranging from 1.88–2.15 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, a cornercorner with one TaO6 pentagonal pyramid, an edgeedge with one TaO6 octahedra, and edges with two TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.47 Å. In the seventeenth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.57 Å. In the eighteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. In the nineteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the twentieth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with three TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ta–O bond distances ranging from 1.94–2.41 Å. In the twenty-first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the twenty-second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. There are fifty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fortieth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3AlCo8 by Materials Project

Ta3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.76–2.81 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Co, and one Al atom. There are a spread of Ta–Co bond distances ranging from 2.75–2.83 Å. The Ta–Al bond length is 2.85 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Co, and three equivalent Al atoms. There are a spread of Ta–Co bond distances ranging from 2.75–2.81 Å. All Ta–Al bond lengths are 2.89 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Ta, six Co, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing CoTa4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.39 Å. Both Co–Al bond lengths are 2.79 Å. In the second Co site, Co is bonded to five Ta, six Co, and one Al atom to form a mixture of face, edge, and corner-sharing CoTa5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.40 Å. The Co–Al bond length is 2.77 Å. In the third Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Al atoms to form CoTa3Al3Co6 cuboctahedra that share corners with eighteen CoTa4Al2Co6 cuboctahedra, edges with six equivalent CoTa3Al3Co6 cuboctahedra, and faces with eighteen CoTa4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.78 Å. In the fourth Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with eighteen CoTa4Al2Co6 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with eighteen CoTa4Al2Co6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CoTe4 by Materials Project

Ta4CoTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CoTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are two shorter (2.87 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.60 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. Co is bonded in a 10-coordinate geometry to eight Ta and two equivalent Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3As by Materials Project

Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗