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DOE OSTI2020

Materials Data on KTaGeO5 by Materials Project

KTaGeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.32 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two 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↗
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Materials Data on LaTa7O19 by Materials Project

LaTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.68 Å) La–O bond lengths. There are two inequivalent Ta5+ sites. In the first 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 1.92–2.50 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent 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 4-coordinate geometry to one La3+ and three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaTa3O8 by Materials Project

NaTaO3Ta2O5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with eight equivalent TaO7 pentagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.71 Å) Na–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO8 hexagonal bipyramids, corners with two equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.95–2.35 Å. In the second Ta5+ site, Ta5+ is bonded to eight O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent TaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. There are four shorter (2.09 Å) and four longer (2.10 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ta2S11 by Materials Project

Rb4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.46–4.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ta5+ atom. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three Rb1+ and two Ta5+ atoms. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the seventh S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the ninth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4Ta2S11 by Materials Project

Cs4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.44–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.85 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Cs1+, one Ta5+, and one S+1.27- atom. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ta5+ atoms. In the seventh S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa7O19 by Materials Project

NdTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.66 Å) Nd–O bond lengths. There are two inequivalent Ta5+ sites. In the first 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 1.93–2.49 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaN by Materials Project

TaN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.63 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. N3- is bonded to six Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTa7O19 by Materials Project

DyTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.64 Å) Dy–O bond lengths. There are two inequivalent Ta5+ sites. In the first 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 1.93–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Ir by Materials Project

TaIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaIrTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.68–2.74 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2ZnO6 by Materials Project

ZnTa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3TaAs3O by Materials Project

Ba3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five As3- and one O2- atom. There are a spread of Ba–As bond distances ranging from 3.32–3.59 Å. The Ba–O bond length is 2.69 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- and one O2- atom to form distorted BaAs5O octahedra that share corners with two equivalent BaAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent BaAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–As bond distances ranging from 3.26–3.45 Å. The Ba–O bond length is 2.71 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent BaAs5O octahedra and an edgeedge with one BaAs5O octahedra. The corner-sharing octahedra tilt angles range from 11–81°. All Ta–As bond lengths are 2.49 Å. The Ta–O bond length is 1.88 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ba2+ and one Ta5+ atom to form AsBa5Ta octahedra that share corners with two equivalent AsBa5Ta octahedra, corners with four equivalent OBa3Ta tetrahedra, edges with ten AsBa5Ta octahedra, and an edgeedge with one OBa3Ta tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second As3- site, As3- is bonded to five Ba2+ and one Ta5+ atom to form distorted AsBa5Ta octahedra that share corners with six equivalent AsBa5Ta octahedra, corners with two equivalent OBa3Ta tetrahedra, edges with eight AsBa5Ta octahedra, and edges with two equivalent OBa3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 5–58°. O2- is bonded to three Ba2+ and one Ta5+ atom to form OBa3Ta tetrahedra that share corners with eight AsBa5Ta octahedra and edges with five AsBa5Ta octahedra. The corner-sharing octahedra tilt angles range from 24–74°.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3TaAs3O by Materials Project

Sr3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five As3- and one O2- atom. There are a spread of Sr–As bond distances ranging from 3.16–3.44 Å. The Sr–O bond length is 2.53 Å. In the second Sr2+ site, Sr2+ is bonded to five As3- and one O2- atom to form distorted SrAs5O octahedra that share corners with two equivalent SrAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent SrAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sr–As bond distances ranging from 3.07–3.25 Å. The Sr–O bond length is 2.55 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent SrAs5O octahedra and an edgeedge with one SrAs5O octahedra. The corner-sharing octahedra tilt angles range from 12–80°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ta–As bond lengths. The Ta–O bond length is 1.89 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form AsSr5Ta octahedra that share corners with two equivalent AsSr5Ta octahedra, corners with four equivalent OSr3Ta tetrahedra, edges with ten AsSr5Ta octahedra, and an edgeedge with one OSr3Ta tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the second As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form distorted AsSr5Ta octahedra that share corners with six equivalent AsSr5Ta octahedra, corners with two equivalent OSr3Ta tetrahedra, edges with eight AsSr5Ta octahedra, and edges with two equivalent OSr3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 3–58°. O2- is bonded to three Sr2+ and one Ta5+ atom to form OSr3Ta tetrahedra that share corners with eight AsSr5Ta octahedra and edges with five AsSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Tl4S11 by Materials Project

Ta2Tl4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S2- atoms to form distorted face-sharing TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.78 Å. In the second Ta5+ site, Ta5+ is bonded to seven S2- atoms to form distorted face-sharing TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.32–2.76 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.36 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.28 Å. In the third Tl3+ site, Tl3+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.47 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to two S2- atoms. There are one shorter (3.02 Å) and one longer (3.04 Å) Tl–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+, two Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+ and four Tl3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ta5+, two equivalent Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Tl3+, and one S2- atom. The S–S bond length is 2.10 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Ta5+, one Tl3+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and one S2- atom. In the eighth S2- site, S2- is bonded to one Ta5+ and three Tl3+ atoms to form distorted edge-sharing STaTl3 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta5+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ta2S11 by Materials Project

K4Ta2S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.18–3.75 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.13–3.32 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.19–3.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.27–2.85 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.28–2.81 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the second S+1.27- site, S+1.27- is bonded to four K1+ and one Ta5+ atom to form distorted edge-sharing SK4Ta square pyramids. In the third S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the tenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, one Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeTa5O15 by Materials Project

K2CeTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.25 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.64 Å) and eight longer (2.71 Å) Ce–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3N5 by Materials Project

Ta3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ta–N bond distances ranging from 2.06–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Ta–N bond distances ranging from 1.96–2.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form a mixture of distorted edge and corner-sharing NTa4 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPCl10 by Materials Project

TaCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two TaCl6 clusters. In one of the TaCl6 clusters, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In one of the TaCl6 clusters, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗