cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203782
title: Materials Data on AlTeI7 by Materials Project

description: AlTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two AlTeI7 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to four I1- atoms to form AlI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–I bond distances ranging from 2.55–2.59 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one AlI4 tetrahedra and an edgeedge with one AlI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.70 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Al3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to one Al3+ and one Te4+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1203783
title: Materials Data on AlSeBr7 by Materials Project

description: AlSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two AlSeBr7 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in a tetrahedral geometry to four Br+0.14- atoms. There are a spread of Al–Br bond distances ranging from 2.31–2.35 Å. Se2- is bonded in a 6-coordinate geometry to six Br+0.14- atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.40 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Al3+ and one Se2- atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Al3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Al3+ and one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1203784
title: Materials Data on CIF7 by Materials Project

description: CF3IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four IF4 clusters. In each IF4 cluster, I5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of I–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom.
DOI: 10.17188/1203785
title: Materials Data on Li2B2S5 by Materials Project

description: Li2B2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent S+0.40- atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Li–S bond lengths. B is bonded in a trigonal planar geometry to three S+0.40- atoms. All B–S bond lengths are 1.81 Å. There are three inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one B atom. In the second S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the third S+0.40- site, S+0.40- is bonded in a water-like geometry to two equivalent B atoms.
DOI: 10.17188/1203786
title: Materials Data on Na2B2S5 by Materials Project

description: Na2B2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.84 Å. In the second B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the second S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one B atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B atom. In the fourth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two equivalent Na1+ and two B atoms. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom.
DOI: 10.17188/1203787
title: Materials Data on Ta3Br7 by Materials Project

description: Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. In the second Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.61–2.88 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.
DOI: 10.17188/1203788
title: Materials Data on Rb3Nb2Br9 by Materials Project

description: Rb3Nb2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent NbBr6 octahedra. There are six shorter (3.71 Å) and six longer (3.93 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent NbBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent NbBr6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Rb–Br bond distances ranging from 3.65–4.01 Å. Nb3+ is bonded to six Br1- atoms to form NbBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one NbBr6 octahedra. There are three shorter (2.63 Å) and three longer (2.70 Å) Nb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb3+ atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Nb3+ atoms.
DOI: 10.17188/1203789
title: Materials Data on Cd3PCl3 by Materials Project

description: Cd3PCl3 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one P3- and three equivalent Cl1- atoms. The Cd–P bond length is 2.49 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent P3- and four equivalent Cl1- atoms to form CdP2Cl4 octahedra that share corners with four equivalent CdCl6 octahedra and edges with four equivalent CdP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Cd–P bond lengths are 2.48 Å. All Cd–Cl bond lengths are 3.16 Å. In the third Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cd–Cl bond lengths are 2.70 Å. P3- is bonded to four Cd2+ atoms to form corner-sharing PCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.
DOI: 10.17188/1203790
title: Materials Data on Pr5C2Br9 by Materials Project

description: Pr5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.30 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one C3- and six Br1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.97–3.50 Å. In the third Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.26 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to one C3- and five Br1- atoms. The Pr–C bond length is 2.35 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.00–3.49 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.
DOI: 10.17188/1203791
title: Materials Data on Na3ScBr6 by Materials Project

description: Na3ScBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with three equivalent ScBr6 octahedra, corners with six equivalent NaBr6 octahedra, edges with three equivalent NaBr6 pentagonal pyramids, and a faceface with one ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.97 Å) and three longer (3.11 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with twelve equivalent NaBr6 pentagonal pyramids and edges with three equivalent ScBr6 octahedra. All Na–Br bond lengths are 3.01 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent NaBr6 pentagonal pyramids, edges with three equivalent NaBr6 octahedra, and faces with two equivalent NaBr6 pentagonal pyramids. All Sc–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sc3+ atom.
DOI: 10.17188/1203792
title: Materials Data on Hf(Te2Cl3)2 by Materials Project

description: Hf(Te2Cl3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Hf(Te2Cl3)2 cluster. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.43 Å) and four longer (2.49 Å) Hf–Cl bond lengths. There are two inequivalent Te+0.50+ sites. In the first Te+0.50+ site, Te+0.50+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.50+ site, Te+0.50+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.50+ atom.
DOI: 10.17188/1203822
title: Materials Data on Hf(Se2Cl3)2 by Materials Project

description: Hf(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selen molecules and two Hf(SeCl3)2 ribbons oriented in the (-1, 1, 0) direction. In each Hf(SeCl3)2 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Hf–Cl bond lengths. Se+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Se+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1203823
title: Materials Data on HfCl4 by Materials Project

description: HfCl4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one HfCl4 ribbon oriented in the (1, 0, 0) direction. Hf4+ is bonded to six Cl1- atoms to form edge-sharing HfCl6 octahedra. There are a spread of Hf–Cl bond distances ranging from 2.32–2.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1203824
title: Materials Data on TlFeBr4 by Materials Project

description: FeTlBr4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.44–3.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1203825
title: Materials Data on Sr4As3 by Materials Project

description: Sr4As3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.08–3.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.10–3.72 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to five As+2.67- atoms to form distorted SrAs5 trigonal bipyramids that share corners with three equivalent SrAs4 trigonal pyramids, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two equivalent SrAs5 trigonal bipyramids. There are a spread of Sr–As bond distances ranging from 3.11–3.46 Å. In the fifth Sr2+ site, Sr2+ is bonded to four As+2.67- atoms to form SrAs4 trigonal pyramids that share corners with six equivalent SrAs5 trigonal bipyramids and an edgeedge with one SrAs4 trigonal pyramid. There are a spread of Sr–As bond distances ranging from 3.04–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted see-saw-like geometry to four As+2.67- atoms. There are two shorter (3.09 Å) and two longer (3.22 Å) Sr–As bond lengths. There are five inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.67- atom. The As–As bond length is 2.58 Å. In the second As+2.67- site, As+2.67- is bonded to six Sr2+ atoms to form distorted edge-sharing AsSr6 pentagonal pyramids. In the third As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to six Sr2+ and one As+2.67- atom. The As–As bond length is 2.56 Å. In the fifth As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.
DOI: 10.17188/1203826
title: Materials Data on Y5C2I9 by Materials Project

description: Y5C2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, an edgeedge with one YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Y–C bond length is 2.25 Å. There are a spread of Y–I bond distances ranging from 2.98–3.37 Å. In the second Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share corners with two YCI5 octahedra, edges with two YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are one shorter (2.49 Å) and one longer (2.58 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 2.93–3.55 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four C3- and four I1- atoms. There are a spread of Y–C bond distances ranging from 2.56–2.73 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the fourth Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, an edgeedge with one YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Y–C bond length is 2.24 Å. There are a spread of Y–I bond distances ranging from 2.98–3.40 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 2.93–3.59 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms.
DOI: 10.17188/1203827
title: Materials Data on Ta(TeBr3)2 by Materials Project

description: Ta(TeBr3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ta(TeBr3)2 clusters. Ta4+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.45–2.68 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.18 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Ta4+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ta4+ and one Te1+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1203828
title: Materials Data on Ta(TeCl3)2 by Materials Project

description: TaTeCl6Te crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and two TaTeCl6 ribbons oriented in the (-1, 1, 0) direction. In each TaTeCl6 ribbon, Ta4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ta–Cl bond distances ranging from 2.32–2.43 Å. Te1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.27 Å) Te–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta4+ and one Te1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom.