Materials Data on FeCl6 by Materials Project
FeCl4Cl2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two tetrachloroiron molecules.
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Materials Data on Li2FeCl4 by Materials Project
Li2FeCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–3.12 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–Cl bond distances ranging from 2.42–2.83 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with five FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six FeCl6 octahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–Cl bond distances ranging from 2.59–2.70 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with two LiCl6 octahedra and edges with six FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent FeCl6 octahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Cl bond distances ranging from 2.43–2.90 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with two equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Cl bond distances ranging from 2.52–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.57 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.29–3.17 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–3.10 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.82 Å. In the twelfth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.44–2.73 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.44–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent FeCl6 octahedra, edges with two equivalent FeCl6 octahedra, edges with four LiCl6 octahedra, and a faceface with one LiCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–Cl bond distances ranging from 2.45–2.88 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.35–3.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.81 Å. In the seventeenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. In the eighteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three FeCl6 octahedra and corners with nine LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–Cl bond distances ranging from 2.26–2.53 Å. In the nineteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Li–Cl bond distances ranging from 2.29–2.56 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four FeCl6 octahedra, corners with eight LiCl6 octahedra, and a faceface with one LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Li–Cl bond distances ranging from 2.27–2.59 Å. There are ten inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent LiCl6 octahedra, a cornercorner with one LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–Cl bond distances ranging from 2.46–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.38–2.59 Å. In the third Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with four LiCl6 octahedra and edges with four FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.43–2.53 Å. In the fourth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with four LiCl6 octahedra and edges with four FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.54 Å. In the fifth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with three FeCl6 octahedra and edges with five LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.55 Å. In the sixth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six LiCl6 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–Cl bond distances ranging from 2.47–2.60 Å. In the seventh Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with two equivalent LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with six LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.64 Å. In the eighth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.43–2.63 Å. In the ninth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–Cl bond distances ranging from 2.41–2.67 Å. In the tenth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with seven LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.69 Å. There are forty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Fe trigonal pyramids. In the twenty-second Cl1- site, Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 square pyramids that share corners with two equivalent ClLi5 square pyramids, a cornercorner with one ClLi2Fe2 tetrahedra, a cornercorner with one ClLi3Fe trigonal pyramid, an edgeedge with one ClLi4Fe2 octahedra, and edges with three ClLi4Fe square pyramids. In the twenty-third Cl1- site, Cl1- is bonded to four Li1+ and one Fe2+ atom to form distorted ClLi4Fe square pyramids that share corners with two equivalent ClLi4Fe square pyramids, a cornercorner with one ClLi3Fe trigonal pyramid, edges with three ClLi5 square pyramids, and an edgeedge with one ClLi3Fe trigonal pyramid. In the twenty-fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the twenty-fifth Cl1- site,
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Materials Data on FeWCl5 by Materials Project
WFeCl5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two WFeCl5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.38–2.54 Å. In the second W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.53 Å. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.40–2.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms.
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Materials Data on Cs3Fe2Cl9 by Materials Project
Cs3Fe2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent FeCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.75 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one FeCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.57 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe3+ atoms.
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Materials Data on CsFeCl3 by Materials Project
CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.73 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.
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Materials Data on Cs3Fe2Cl9 by Materials Project
Cs3Fe2Cl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent FeCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.65–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.68 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent FeCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.29 Å) and three longer (2.70 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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Materials Data on Li2FeCl4 by Materials Project
Li2FeCl4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent FeCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.39 Å) and two longer (2.42 Å) Li–Cl bond lengths. Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent FeCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are two shorter (2.43 Å) and four longer (2.52 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Fe trigonal pyramids.
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Materials Data on RbFeCl3 by Materials Project
RbFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.50 Å) and six longer (3.69 Å) Rb–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.32 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.
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Materials Data on RbFeCl3 by Materials Project
RbFeCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent 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 FeCl6 octahedra. All Rb–Cl bond lengths are 3.53 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent FeCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–Cl bond lengths are 2.49 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.
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Materials Data on K3NaFeCl6 by Materials Project
K3NaFeCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.20 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.29 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.29 Å. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 octahedra that share faces with two FeCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.79–2.92 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the second Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the third Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fourth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fifth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the sixth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids.
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Materials Data on ZrFeCl6 by Materials Project
ZrFeCl6 is Aluminum trichloride-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrFeCl6 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share edges with three equivalent FeCl6 octahedra. All Zr–Cl bond lengths are 2.50 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with three equivalent ZrCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Fe2+ atom.
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Materials Data on HfFeCl6 by Materials Project
HfFeCl6 is Aluminum trichloride-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two HfFeCl6 sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share edges with three equivalent FeCl6 octahedra. All Hf–Cl bond lengths are 2.47 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with three equivalent HfCl6 octahedra. All Fe–Cl bond lengths are 2.49 Å. Cl1- is bonded in an L-shaped geometry to one Hf4+ and one Fe2+ atom.
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Materials Data on Li6FeCl8 by Materials Project
Li6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Li–Cl bond lengths are 2.58 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Fe2+ atom to form ClLi4Fe square pyramids that share corners with nine equivalent ClLi4Fe square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Fe square pyramids.
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Materials Data on FeCl3 by Materials Project
FeCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three FeCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Fe–Cl bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.41 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms.
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Materials Data on K3NaFeCl6 by Materials Project
K3NaFeCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share faces with two equivalent FeCl6 octahedra. There are four shorter (2.84 Å) and two longer (2.98 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both K–Cl bond lengths are 2.97 Å. Na1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Na–Cl bond lengths are 2.46 Å. Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share faces with two equivalent KCl6 octahedra. There are four shorter (2.39 Å) and two longer (2.71 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Fe2+ atom.
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Materials Data on K3NaFeCl6 by Materials Project
K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.
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Materials Data on Rb4FeSbCl12 by Materials Project
Rb4FeSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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, faces with two equivalent FeCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.55–3.66 Å. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 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 four equivalent Rb1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Sb5+ atom to form distorted corner-sharing ClRb4Sb square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.
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Materials Data on Na6FeCl8 by Materials Project
Na6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.
36 MATERIALS SCIENCE↗