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Materials Data on Nd(ClO)3 by Materials Project

NdOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four oxygen molecules and two NdOCl3 sheets oriented in the (0, 0, 1) direction. In each NdOCl3 sheet, Nd is bonded in a 7-coordinate geometry to two equivalent O and five Cl atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Nd–O bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.64–2.92 Å. O is bonded in a bent 150 degrees geometry to two equivalent Nd atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Nd atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Nd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO4 by Materials Project

AgClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with six equivalent ClO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.55–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPb3Cl4OF by Materials Project

H2(Pb3OCl4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pb3OCl4F framework. In the Pb3OCl4F framework, there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, five Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. There are one shorter (2.55 Å) and one longer (2.64 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six Cl1- and one F1- atom. There are a spread of Pb–Cl bond distances ranging from 2.90–3.10 Å. The Pb–F bond length is 2.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to two equivalent O2-, five Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.27 Å. There are a spread of Pb–Cl bond distances ranging from 3.04–3.34 Å. The Pb–F bond length is 2.57 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.25 Å. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one F1- atom. The Cl–F bond length is 3.28 Å. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.28 Å. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. F1- is bonded to four Pb2+ and three Cl1- atoms to form distorted edge-sharing FPb4Cl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlCl3 by Materials Project

CsTlCl3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight TlCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.03 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.64 Å. Cl is bonded to four equivalent Cs and two Tl atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO2)2 by Materials Project

Ni(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ni(O2Cl)2 clusters. Ni is bonded in an octahedral geometry to four O and two Cl atoms. There are a spread of Ni–O bond distances ranging from 1.83–1.88 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Ni–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO4 by Materials Project

AgClO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgClO4 sheet oriented in the (1, 0, 0) direction. Ag is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.71 Å. There are three 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 1.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br3ClO48 by Materials Project

Sr20P12O48Br3Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the seventh Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. In the ninth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the tenth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.57 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.57 Å. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form face-sharing BrSr6 octahedra. In the second Br site, Br is bonded to six Sr atoms to form BrSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. Cl is bonded to six Sr atoms to form ClSr6 octahedra that share faces with two equivalent BrSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.62–2.97 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO)2 by Materials Project

Ni(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(OCl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded to two equivalent O and four Cl atoms to form distorted edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 1.78 Å. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–Cl bond lengths. O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeC6ClO21 by Materials Project

Li5Fe2(C2O5)6Li3(O6Cl)2 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of four Li3(O6Cl)2 clusters and two Li5Fe2(C2O5)6 sheets oriented in the (0, 0, 1) direction. In each Li3(O6Cl)2 cluster, there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.32 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.33 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.30 Å) Li–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Li and one Cl atom. The O–Cl bond length is 2.40 Å. In the eighth O site, O is bonded in a single-bond geometry to one Li and one Cl atom. The O–Cl bond length is 2.39 Å. In the ninth O site, O is bonded in a single-bond geometry to one Li and one Cl atom. The O–Cl bond length is 2.39 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In each Li5Fe2(C2O5)6 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded in an octahedral geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.53 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are two shorter (1.90 Å) and two longer (2.50 Å) Li–O bond lengths. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ClO)3 by Materials Project

SmOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SmOCl3 sheets oriented in the (0, 0, 1) direction. In each SmOCl3 sheet, Sm is bonded in a 7-coordinate geometry to two equivalent O and five Cl atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) Sm–O bond lengths. There are a spread of Sm–Cl bond distances ranging from 2.61–2.86 Å. O is bonded in a linear geometry to two equivalent Sm atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sm atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReRuN5Cl7 by Materials Project

ReRuN5Cl7ReCl6RuN5Cl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hexachlororhenium molecules; two nsc172784 molecules; and two ReRuN5Cl7 ribbons oriented in the (0, 1, 0) direction. In each ReRuN5Cl7 ribbon, Re3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Re–Cl bond distances ranging from 2.27–2.30 Å. Ru5+ is bonded in a 5-coordinate geometry to five N+0.20- and one Cl1- atom. There are a spread of Ru–N bond distances ranging from 1.69–2.05 Å. The Ru–Cl bond length is 2.66 Å. There are four inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.79 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.97 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.81 Å. In the fourth N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. The Cl–Cl bond length is 3.11 Å. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ru5+, four N+0.20-, and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(W2Cl5)3 by Materials Project

Bi(W2Cl5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.55 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–Cl bond distances ranging from 2.44–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.56 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with four WCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.49–3.18 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NaCl5 by Materials Project

K4NaCl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–Cl bond distances ranging from 3.03–3.19 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five KCl6 octahedra, and edges with twelve KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–Cl bond distances ranging from 3.14–3.25 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–Cl bond distances ranging from 3.03–3.19 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.92 Å) and four longer (3.14 Å) Na–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five K1+ and one Na1+ atom to form a mixture of corner and edge-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Cl1- site, Cl1- is bonded to two K1+ and four equivalent Na1+ atoms to form ClK2Na4 octahedra that share corners with six ClK6 octahedra and edges with twelve ClK5Na octahedra. The corner-sharing octahedral tilt angles are 0°. The Cl–K bond length is 3.03 Å. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK2Na4 octahedra and edges with twelve ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.14 Å. In the fifth Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK2Na4 octahedra and edges with twelve ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cl–K bond distances ranging from 3.14–3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO)2 by Materials Project

NiCl2O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two NiCl2 ribbons oriented in the (0, 1, 0) direction. In each NiCl2 ribbon, Ni is bonded in a square co-planar geometry to four Cl atoms. All Ni–Cl bond lengths are 2.33 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCl4 by Materials Project

FeCl4 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two FeCl4 ribbons oriented in the (1, 0, 0) direction. Fe is bonded to six Cl atoms to form edge-sharing FeCl6 octahedra. There are two shorter (2.17 Å) and four longer (2.31 Å) Fe–Cl bond lengths. 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 an L-shaped geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl4O5 by Materials Project

(Sn(OCl2)2)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and four Sn(OCl2)2 clusters. In each Sn(OCl2)2 cluster, Sn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Sn–O bond lengths are 2.16 Å. There are two shorter (2.35 Å) and two longer (2.50 Å) Sn–Cl bond lengths. O is bonded in a single-bond geometry to one Sn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiClO7 by Materials Project

LiO3ClO4 is Bismuth triodide-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four ClO4 clusters and two LiO3 ribbons oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are three 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 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each LiO3 ribbon, Li is bonded to six O atoms to form distorted face-sharing LiO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Li atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗