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DOE OSTI2020

Materials Data on RbH18RuN6(ClO2)4 by Materials Project

Rb(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Rb(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Rb(O2Cl)4 sheet, Rb1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Rb–O bond lengths are 3.03 Å. Both Rb–Cl bond lengths are 3.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rb1+ atom.

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Materials Data on AlCl3 by Materials Project

AlCl3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with twelve equivalent ClCl12 cuboctahedra, edges with six equivalent AlCl6 octahedra, and faces with two equivalent ClCl12 cuboctahedra. All Al–Cl bond lengths are 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Cl1- atoms to form distorted ClCl12 cuboctahedra that share corners with six equivalent ClCl12 cuboctahedra, corners with twelve equivalent AlCl6 octahedra, edges with six equivalent ClCl12 cuboctahedra, faces with six equivalent ClCl12 cuboctahedra, and faces with two equivalent AlCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (3.11 Å) and six longer (3.66 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Al3+ and three equivalent Cl1- atoms.

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Materials Data on Mn8Cl3O10 by Materials Project

Mn8O10Cl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn+2.88+ sites. In the first Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.65 Å) Mn–Cl bond lengths. In the second Mn+2.88+ site, Mn+2.88+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the third Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.09 Å) Mn–O bond lengths. In the fourth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.92 Å. In the fifth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.88+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. There is two shorter (1.89 Å) and one longer (2.09 Å) O–Mn bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Mn+2.88+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Mn+2.88+ atoms.

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Materials Data on TlCl2 by Materials Project

TlTlCl4 is Iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four thallium molecules and four TlCl4 clusters. In each TlCl4 cluster, Tl is bonded in a tetrahedral geometry to four equivalent Cl atoms. All Tl–Cl bond lengths are 2.49 Å. Cl is bonded in a single-bond geometry to one Tl atom.

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Materials Data on RbMgCl3 by Materials Project

RbMgCl3 is (Cubic) Perovskite-like structured and 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent MgCl6 octahedra. There are six shorter (3.60 Å) and six longer (3.65 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent MgCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MgCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.60 Å) and six longer (3.72 Å) Rb–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Mg2+ atoms.

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Materials Data on K2SbCl5 by Materials Project

K2SbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.74 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent KCl7 pentagonal bipyramids, corners with three equivalent SbCl5 square pyramids, an edgeedge with one KCl7 pentagonal bipyramid, and edges with two equivalent SbCl5 square pyramids. There are a spread of K–Cl bond distances ranging from 3.21–3.40 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share corners with three equivalent KCl7 pentagonal bipyramids and edges with two equivalent KCl7 pentagonal bipyramids. There are a spread of Sb–Cl bond distances ranging from 2.43–2.75 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Sb3+ atom to form distorted ClK3Sb tetrahedra that share corners with five equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Sb3+ atom to form distorted ClK4Sb trigonal bipyramids that share corners with five equivalent ClK3Sb tetrahedra, corners with two equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom.

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Materials Data on TlPb2Cl5 by Materials Project

TlPb2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.92–3.48 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.90–3.20 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with eight ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, an edgeedge with one ClTl2Pb3 trigonal bipyramid, edges with two equivalent ClPb4 trigonal pyramids, and a faceface with one ClTl2Pb3 trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted ClPb4 trigonal pyramids that share corners with six ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, and an edgeedge with one ClPb4 trigonal pyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with four equivalent ClTl2Pb3 trigonal bipyramids, corners with four equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, an edgeedge with one ClPb4 trigonal pyramid, and a faceface with one ClTl2Pb3 trigonal bipyramid.

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Materials Data on Tl3CoCl5 by Materials Project

CoTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Co–Cl bond lengths are 2.25 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are eight shorter (3.56 Å) and two longer (3.64 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and five Tl1+ atoms.

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Materials Data on Tl3FeCl5 by Materials Project

FeTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Fe–Cl bond lengths are 2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.55 Å) and two longer (3.73 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.19–3.54 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and five Tl1+ atoms.

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Materials Data on SbCl2F3 by Materials Project

SbCl4Sb2Cl2F9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb2Cl2F9 clusters and four SbCl4 clusters. In each Sb2Cl2F9 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.10 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom.

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Materials Data on Cs3HgCl5 by Materials Project

Cs3HgCl5 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 3.49–4.04 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 3.41–3.78 Å. Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.51 Å) and one longer (2.60 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form face-sharing ClCs6 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.

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Materials Data on KNiCl3 by Materials Project

KNiCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Cl bond lengths. In the second Ni2+ site, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ni–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ni2+ atoms.

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Materials Data on TlHg5Cl11 by Materials Project

Hg5TlCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Hg5TlCl11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (3.37 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.15 Å. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.85 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Hg2+ and two equivalent Tl1+ atoms to form corner-sharing ClTl2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Tl1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

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Materials Data on Na2CoCl4 by Materials Project

Na2CoCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with two equivalent CoCl4 tetrahedra, edges with four NaCl6 octahedra, and edges with two equivalent CoCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Na–Cl bond distances ranging from 2.81–2.89 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight NaCl6 octahedra, corners with four equivalent CoCl4 tetrahedra, edges with two equivalent NaCl6 octahedra, and an edgeedge with one CoCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Cl bond distances ranging from 2.83–2.92 Å. Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share corners with six NaCl6 octahedra and edges with three NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Co2+ atom to form distorted corner-sharing ClNa3Co trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Co2+ atom.

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Materials Data on ZrCl by Materials Project

ZrCl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ZrCl sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Zr–Cl bond lengths are 2.65 Å. Cl is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

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Materials Data on BN3Cl2 by Materials Project

BN3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BN3Cl2 clusters. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. Both B–Cl bond lengths are 1.82 Å. In the second B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. In the third B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.13 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two B3+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

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Materials Data on K3W2Cl9 by Materials Project

K3W2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.24 Å) and six longer (3.44 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.63 Å. W3+ is bonded to six Cl1- atoms to form face-sharing WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.54 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three K1+ and one W3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent W3+ atoms.

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Materials Data on ScCl by Materials Project

ScCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ScCl sheets oriented in the (0, 0, 1) direction. Sc is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Sc–Cl bond lengths are 2.60 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms.

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