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DOE OSTI2020

Materials Data on ErH2Cl3O13 by Materials Project

ErH2O13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCl3O13 by Materials Project

YbO13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Cl5F4 by Materials Project

Sb6Cl14F11Sb2Cl6F5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Sb2Cl6F5 clusters and two Sb6Cl14F11 ribbons oriented in the (0, 0, 1) direction. In each Sb2Cl6F5 cluster, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are two shorter (1.96 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In each Sb6Cl14F11 ribbon, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.12 Å. In the second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to one Cl and three F atoms. The Sb–Cl bond length is 2.33 Å. There are a spread of Sb–F bond distances ranging from 2.13–2.39 Å. In the third Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.93–2.14 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a linear geometry to two Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Cl12 by Materials Project

Pr5Cl12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.85–3.21 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are six shorter (2.86 Å) and three longer (3.31 Å) Pr–Cl bond lengths. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.29 Å. In the fourth Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–3.27 Å. In the fifth Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.17 Å. In the sixth Pr site, Pr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are three shorter (2.95 Å) and three longer (3.03 Å) Pr–Cl bond lengths. In the seventh Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.93–3.19 Å. In the eighth Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Cl atoms. All Pr–Cl bond lengths are 3.00 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra. In the fifth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra. In the sixth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Cl5O2 by Materials Project

Zn2Cl5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.24–2.32 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.31 Å) Zn–Cl bond lengths. In the third Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.32 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.24–2.32 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the ninth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the tenth Cl site, Cl is bonded in a water-like geometry to two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mg7Cl24 by Materials Project

Li10Mg7Cl24 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.53–2.64 Å. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.61 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–Cl bond distances ranging from 2.38–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.38–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–Cl bond distances ranging from 2.36–2.44 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are four shorter (2.56 Å) and two longer (2.60 Å) Li–Cl bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the sixteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.53–2.65 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.37 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with five LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.66 Å. In the nineteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.37–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Li–Cl bond distances ranging from 2.39–2.50 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.47–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.48–2.56 Å. In the third Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.46–2.64 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.49–2.56 Å. In the seventh Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.47–2.61 Å. In the eighth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.46–2.62 Å. There are thirty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to two Li1+ and two Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLi2Mg2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLi2Mg2 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLiMg3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the eleventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the seventeenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the eighteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the twenty-sixth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mg2+ atom. In the twenty-ninth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl5O by Materials Project

MoOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four MoOCl4 clusters, and four MoOCl5 clusters. In each MoOCl4 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.29–2.36 Å. O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In each MoOCl5 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.37 Å. O is bonded in a single-bond geometry to one Mo atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 2.46 Å. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Mo and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl(Cl3O)2 by Materials Project

K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of sixteen water molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are four shorter (2.85 Å) and two longer (2.98 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.73 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.59 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.50 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.56 Å) and two longer (3.09 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.52 Å) and four longer (2.69 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Tl–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to five K and one Tl atom to form distorted ClK5Tl octahedra that share corners with two equivalent ClK5Tl octahedra, corners with four equivalent ClK4Tl square pyramids, edges with two equivalent ClK4Tl square pyramids, faces with two equivalent ClK5Tl octahedra, and faces with two equivalent ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 0–33°. In the second Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share corners with four equivalent ClK5Tl octahedra, a cornercorner with one ClK4Tl square pyramid, edges with two equivalent ClK5Tl octahedra, and edges with four ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share a cornercorner with one ClK4Tl square pyramid, edges with four equivalent ClK4Tl square pyramids, and faces with four equivalent ClK5Tl octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd(ClO2)6 by Materials Project

Mg2Cd(O2Cl)6 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Mg2Cd(O2Cl)6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.57 Å. In the second Mg site, Mg is bonded in a trigonal bipyramidal geometry to four O and one Cl atom. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. The Mg–Cl bond length is 2.46 Å. Cd is bonded in a trigonal planar geometry to three Cl atoms. There are a spread of Cd–Cl bond distances ranging from 2.37–2.50 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.60 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.56 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the ninth O site, O is bonded in a linear geometry to one Mg and one Cl atom. The O–Cl bond length is 1.52 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Cd atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl(Cl3O)2 by Materials Project

K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are two shorter (2.55 Å) and four longer (2.90 Å) K–O bond lengths. In the second K site, K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with four TlCl6 octahedra, corners with two equivalent KCl6 pentagonal pyramids, and an edgeedge with one TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of K–Cl bond distances ranging from 3.06–3.37 Å. In the third K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.91 Å. There are a spread of K–Cl bond distances ranging from 3.18–3.59 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share edges with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.40 Å) and four longer (2.79 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.55 Å) and four longer (2.67 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Tl–Cl bond distances ranging from 2.60–2.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the second Cl site, Cl is bonded to four K and one Tl atom to form a mixture of distorted edge and corner-sharing ClK4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl trigonal bipyramids. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Zr6BeCl15 by Materials Project

Rb3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.78 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.76 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClRb4Zr2 octahedra and edges with two equivalent ClRb2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.77 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.78 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.74 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Zr atoms. In the second Cl site, Cl is bonded to four Rb and two equivalent Zr atoms to form distorted ClRb4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClRb4Zr2 octahedra, corners with two equivalent ClRb2Zr2 trigonal pyramids, and faces with two equivalent ClRb2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two Rb and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Rb and two Zr atoms. In the fifth Cl site, Cl is bonded to two Rb and two Zr atoms to form distorted ClRb2Zr2 trigonal pyramids that share a cornercorner with one ClRb4Zr2 octahedra, a cornercorner with one ClRb2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClRb4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one Rb and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zr6BeCl15 by Materials Project

K3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.37–3.75 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.74 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClK4Zr2 octahedra and edges with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.74 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.72 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two K and two Zr atoms. In the second Cl site, Cl is bonded to four K and two equivalent Zr atoms to form distorted ClK4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClK4Zr2 octahedra, corners with two equivalent ClK2Zr2 trigonal pyramids, and faces with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded to two K and two Zr atoms to form distorted ClK2Zr2 trigonal pyramids that share a cornercorner with one ClK4Zr2 octahedra, a cornercorner with one ClK2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClK4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two K and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Hg3Cl8 by Materials Project

Hg3Al2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Hg3Al2Cl8 clusters. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.66 Å. The Hg–Cl bond length is 2.61 Å. In the second Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.65 Å. The Hg–Cl bond length is 2.58 Å. In the third Hg site, Hg is bonded in a linear geometry to two Hg atoms. There are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.23 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.22 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm7Cl15 by Materials Project

Tm7Cl15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.64–3.17 Å. In the second Tm site, Tm is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.87 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.61–2.91 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.59–3.18 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three Tm atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Tm atoms. In the third Cl site, Cl is bonded to four Tm atoms to form a mixture of distorted edge and corner-sharing ClTm4 tetrahedra. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Tm atoms. In the sixth Cl site, Cl is bonded to four Tm atoms to form distorted edge-sharing ClTm4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tm atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12(ClO16)3 by Materials Project

Na13Ca7S12(O16Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.86 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.81 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. The Na–Cl bond length is 2.78 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.58–2.84 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.97 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.97 Å. In the thirteenth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.73 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. The Ca–Cl bond length is 2.79 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.76 Å. The Ca–Cl bond length is 2.80 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–Cl bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–Cl bond length is 2.80 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to two Na and one Ca atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Na and two Ca atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Cl10 by Materials Project

Li4Mn3Cl10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.58–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–Cl bond distances ranging from 2.40–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are two shorter (2.39 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Li–Cl bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.60 Å. In the eighth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.46 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.43 Å. In the tenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–Cl bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with five LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.64 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Li–Cl bond distances ranging from 2.40–2.48 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.59 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.47–2.65 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.50 Å) and four longer (2.58 Å) Mn–Cl bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.50–2.58 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.49–2.64 Å. There are thirty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with two ClLiMn3 trigonal pyramids and edges with three ClLi2Mn2 trigonal pyramids. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with three ClLi2Mn2 trigonal pyramids and edges with three ClLiMn3 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twelfth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the thirteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the eighteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Mn2 trigonal pyramids. In the twenty-ninth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted edge-sharing ClLi2Mn2 trigonal pyramids. In the thirtieth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗