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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaCl5 by Materials Project

TaCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six TaCl5 clusters. Ta5+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.28–2.57 Å. There are six 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 water-like geometry to two equivalent Ta5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ta6PbCl18 by Materials Project

Cs2PbTa6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent TaCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent TaCl5 square pyramids, and faces with three equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cs–Cl bond distances ranging from 3.59–3.78 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent TaCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsErTa6Cl18 by Materials Project

CsErTa6Cl18 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 six shorter (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa6PbCl18 by Materials Project

CsPbTa6Cl18 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 six shorter (3.69 Å) and six longer (4.03 Å) Cs–Cl bond lengths. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrTa6Cl18 by Materials Project

CsSrTa6Cl18 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 six shorter (3.89 Å) and six longer (4.05 Å) Cs–Cl bond lengths. Sr is bonded to six equivalent Cl atoms to form SrCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Sr–Cl bond lengths are 2.94 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one SrCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.61 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Sr, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP4(S2Cl)5 by Materials Project

TaCl5(P2S5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P2S5 clusters and one TaCl5 cluster. In each P2S5 cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the TaCl5 cluster, Ta5+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.27–2.59 Å. There are five 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEuTa6Cl18 by Materials Project

CsEuTa6Cl18 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 six shorter (3.85 Å) and six longer (3.99 Å) Cs–Cl bond lengths. Eu is bonded to six equivalent Cl atoms to form EuCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Eu–Cl bond lengths are 2.88 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one EuCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Eu, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCaTa6Cl18 by Materials Project

CsCaTa6Cl18 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 six shorter (3.86 Å) and six longer (3.97 Å) Cs–Cl bond lengths. Ca is bonded to six equivalent Cl atoms to form CaCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Ca–Cl bond lengths are 2.82 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one CaCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.45 Å) and one longer (2.62 Å) Ta–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ta3Cl9 by Materials Project

K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP2S2Cl5 by Materials Project

TaCl5(PS1)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 2,4,7,8-tetrathia-1,3,5,6-tetraphosphatricyclo[3.2.1.0^{3,6}]octane molecules and eight tantalum chloride (tacl5) molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP2Se2Cl5 by Materials Project

TaCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tantalum chloride (tacl5) molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3In2Cl9 by Materials Project

Ta3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.66 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.62 Å. In is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of In–Cl bond distances ranging from 3.07–3.15 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ta and two equivalent In atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent In atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Tl2Cl9 by Materials Project

Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP4(SCl)5 by Materials Project

TaCl5P4S5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tantalum chloride (tacl5) molecules and four tetraphosphorus pentasulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCl3 by Materials Project

TaCl3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight TaCl3 clusters. Ta3+ is bonded to five Cl1- atoms to form corner-sharing TaCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.44 Å) Ta–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗