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Materials Data on CsClO3 by Materials Project

CsO3Cl is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.42 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Cs and one Cl atom to form a mixture of distorted corner and edge-sharing OCs3Cl tetrahedra. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on UTa2S6Cl6O by Materials Project

UTa2O(S2)3Cl6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one UTa2O(S2)3Cl6 ribbon oriented in the (1, 0, 0) direction. U4+ is bonded in a 1-coordinate geometry to four S1-, one O2-, and four Cl1- atoms. There are a spread of U–S bond distances ranging from 2.85–2.96 Å. The U–O bond length is 2.32 Å. There are a spread of U–Cl bond distances ranging from 2.77–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.59 Å. The Ta–O bond length is 2.02 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Ta–Cl bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. The Ta–O bond length is 2.01 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Ta–Cl bond lengths. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+, one S1-, and one Cl1- atom. The S–S bond length is 2.08 Å. The S–Cl bond length is 3.17 Å. In the second S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, and one S1- atom. The S–S bond length is 2.08 Å. In the third S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, one S1-, and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.60 Å) S–Cl bond lengths. In the fourth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the fifth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the sixth S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+ and one S1- atom. O2- is bonded in a trigonal non-coplanar geometry to one U4+ and two Ta5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ and one S1- atom. In the second Cl1- site, Cl1- is bonded in a distorted 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 distorted single-bond geometry to one Ta5+ and two S1- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

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Materials Data on U3Cl by Materials Project

U3Cl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four equivalent Cl atoms. All U–Cl bond lengths are 3.09 Å. In the second U site, U is bonded in a square co-planar geometry to four equivalent Cl atoms. All U–Cl bond lengths are 2.89 Å. Cl is bonded to twelve U atoms to form a mixture of edge, face, and corner-sharing ClU12 cuboctahedra.

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Materials Data on Ru3Cl by Materials Project

Ru3Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ru and four equivalent Cl atoms to form distorted RuRu4Cl4 tetrahedra that share corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu4Cl4 tetrahedra, edges with four equivalent RuRu8Cl4 cuboctahedra, edges with four equivalent ClRu12 cuboctahedra, edges with twelve equivalent RuRu4Cl4 tetrahedra, and faces with six equivalent RuRu4Cl4 tetrahedra. All Ru–Ru bond lengths are 2.68 Å. All Ru–Cl bond lengths are 2.68 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cl atoms to form RuRu8Cl4 cuboctahedra that share corners with four equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent RuRu8Cl4 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent RuRu8Cl4 cuboctahedra, and faces with six equivalent ClRu12 cuboctahedra. All Ru–Cl bond lengths are 2.97 Å. Cl is bonded to twelve Ru atoms to form distorted ClRu12 cuboctahedra that share corners with four equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent ClRu12 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent ClRu12 cuboctahedra, and faces with six equivalent RuRu8Cl4 cuboctahedra.

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Materials Data on Rb2SCl6F by Materials Project

(Rb2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Rb2SCl6 framework. In the Rb2SCl6 framework, Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Rb–Cl bond lengths are 3.56 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All S–Cl bond lengths are 2.30 Å. Cl is bonded to four equivalent Rb and one S atom to form a mixture of distorted face, edge, and corner-sharing ClRb4S square pyramids.

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Materials Data on Cs2SCl6F by Materials Project

(Cs2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Cs–Cl bond lengths are 3.66 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.31 Å. Cl is bonded to four equivalent Cs and one S atom to form a mixture of distorted face, edge, and corner-sharing ClCs4S square pyramids.

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Materials Data on Na2Cl by Materials Project

Na2Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cl atoms. All Na–Na bond lengths are 3.81 Å. All Na–Cl bond lengths are 3.02 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.08 Å. In the third Na site, Na is bonded to twelve Na atoms to form a mixture of face and corner-sharing NaNa12 cuboctahedra. All Na–Na bond lengths are 3.56 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.

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Materials Data on Cd5(S2Cl)2 by Materials Project

Cd5(S2Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three S2- and one Cl1- atom to form CdS3Cl tetrahedra that share corners with five CdS3Cl tetrahedra and corners with three CdS3Cl2 trigonal bipyramids. There are one shorter (2.56 Å) and two longer (2.57 Å) Cd–S bond lengths. The Cd–Cl bond length is 2.64 Å. In the second Cd2+ site, Cd2+ is bonded to three S2- and one Cl1- atom to form CdS3Cl tetrahedra that share corners with five CdS3Cl tetrahedra and corners with four CdS3Cl2 trigonal bipyramids. There are two shorter (2.52 Å) and one longer (2.55 Å) Cd–S bond lengths. The Cd–Cl bond length is 2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are two shorter (2.51 Å) and one longer (2.58 Å) Cd–S bond lengths. There are one shorter (2.88 Å) and one longer (3.40 Å) Cd–Cl bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to three S2- and two equivalent Cl1- atoms to form CdS3Cl2 trigonal bipyramids that share corners with three CdS3Cl tetrahedra, corners with two equivalent CdS3Cl2 trigonal bipyramids, and edges with three equivalent CdS4Cl trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.57–2.75 Å. Both Cd–Cl bond lengths are 2.61 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- and one Cl1- atom to form distorted CdS4Cl trigonal bipyramids that share corners with four CdS3Cl tetrahedra, corners with two equivalent CdS4Cl trigonal bipyramids, and edges with three equivalent CdS3Cl2 trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.56–2.65 Å. The Cd–Cl bond length is 3.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 trigonal pyramids. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form a mixture of distorted corner and edge-sharing SCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cd2+ atoms.

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Materials Data on Rb2SbCl6 by Materials Project

Rb2SbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SbCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. Sb is bonded to six equivalent Cl atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Sb–Cl bond lengths are 2.54 Å. Cl is bonded to four equivalent Rb and one Sb atom to form a mixture of distorted face, edge, and corner-sharing ClRb4Sb square pyramids.

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Materials Data on Hg4BiSe2Cl5 by Materials Project

Hg4BiSe2Cl5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to one Hg2+, one Se2-, and two Cl1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–Se bond length is 2.61 Å. There are one shorter (3.31 Å) and one longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Hg2+, one Se2-, and four Cl1- atoms. The Hg–Se bond length is 2.62 Å. There are a spread of Hg–Cl bond distances ranging from 3.29–3.60 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and three Cl1- atoms to form distorted HgSe2Cl3 square pyramids that share corners with three equivalent BiCl6 octahedra and an edgeedge with one HgSe2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 45–74°. Both Hg–Se bond lengths are 2.54 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Se2- and four Cl1- atoms. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.53 Å. Bi1+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent BiCl6 octahedra and corners with three equivalent HgSe2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.65–2.90 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Hg2+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one Bi1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi1+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Hg2+ and one Bi1+ atom.

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Materials Data on Rb3DyCl6 by Materials Project

Rb3DyCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.68 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.72 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.61–2.66 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.64 Å) and four longer (2.66 Å) Dy–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Dy3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom.

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Materials Data on CsPr2Cl7 by Materials Project

CsPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.30–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–4.15 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–2.99 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.75–3.09 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.88–3.09 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cs1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Pr3+ atoms.

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Materials Data on Cs3PrCl6 by Materials Project

Cs3PrCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.72–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.90 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.75–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.79 Å) Pr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Cs1+ and one Pr3+ atom to form distorted face-sharing ClCs4Pr square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom.

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Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All K–Cl bond lengths are 3.01 Å. Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.78 Å. O is bonded in a distorted single-bond geometry to one Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.14 Å. Cl is bonded in a 3-coordinate geometry to two equivalent K and one O atom.

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Materials Data on Pr4PClO8 by Materials Project

Pr4PO8Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.36–2.63 Å. The Pr–Cl bond length is 3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.37–2.66 Å. The Pr–Cl bond length is 3.38 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.58 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.02 Å) and one longer (3.61 Å) O–Cl bond lengths. Cl1- is bonded in a 10-coordinate geometry to four Pr3+ and six O2- atoms.

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Materials Data on Cu2ClO3 by Materials Project

Cu2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted edge-sharing CuClO5 octahedra. There are four shorter (1.91 Å) and one longer (2.20 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.

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Materials Data on Nb3Te4ClO15 by Materials Project

Nb3Te4O15Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.85–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.28 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.23 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.30 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.34 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Te4+ and two equivalent O2- atoms.

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DOE OSTI2020

Materials Data on Tl5Re6S8Cl7 by Materials Project

Re6Tl5S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.65 Å. There are a spread of Tl–Cl bond distances ranging from 2.96–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.43 Å. All Tl–Cl bond lengths are 3.15 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.39 Å. All Tl–Cl bond lengths are 3.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Tl1+ atoms.

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