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DOE OSTI2020

Materials Data on Nd3TiCl5O4 by Materials Project

Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.25 Å. There are a spread of Nd–Cl bond distances ranging from 2.94–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.25 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.28 Å. There are a spread of Nd–Cl bond distances ranging from 2.98–3.40 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.02 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.32 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Nd3+, two O2-, and six Cl1- atoms. There are two shorter (3.44 Å) and two longer (3.47 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mn(Cl2O)2 by Materials Project

Rb2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.18 Å) and one longer (3.55 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.37–3.69 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.73 Å. All Mn–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to two equivalent Rb and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeN(ClO)4 by Materials Project

Ce(OCl2)2NO2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two nitrous acid molecules and two Ce(OCl2)2 ribbons oriented in the (1, 0, 0) direction. In each Ce(OCl2)2 ribbon, Ce is bonded in a 2-coordinate geometry to two equivalent O and four Cl atoms. Both Ce–O bond lengths are 2.12 Å. There are two shorter (2.62 Å) and two longer (3.24 Å) Ce–Cl bond lengths. O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2O by Materials Project

BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ClO)3 by Materials Project

PrOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two PrOCl3 sheets oriented in the (0, 0, 1) direction. In each PrOCl3 sheet, Pr is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–O bond lengths. There are two shorter (2.84 Å) and two longer (2.85 Å) Pr–Cl bond lengths. O is bonded in a trigonal planar geometry to two equivalent Pr and one Cl atom. The O–Cl bond length is 1.69 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Pr atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnH3Cl4 by Materials Project

(Na2ZnCl4)2(H2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of three hydrogen molecules and one Na2ZnCl4 sheet oriented in the (0, 0, 1) direction. In the Na2ZnCl4 sheet, Na is bonded in a trigonal non-coplanar geometry to three equivalent Cl atoms. All Na–Cl bond lengths are 2.65 Å. Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.22 Å) and three longer (2.33 Å) Zn–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Na4YHo3Cl24 by Materials Project

Cs8Na4Ho3YCl24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one YCl6 octahedra, faces with three equivalent HoCl6 octahedra, and faces with four NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three equivalent YCl6 octahedra, and faces with four equivalent NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six HoCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent HoCl6 octahedra, corners with three equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.82 Å) Na–Cl bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O21Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Ca3B5O21Cl2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.68 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.64 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There is three shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one B, and one O atom. The O–O bond length is 1.56 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.25 Å. The O–Cl bond length is 1.99 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ClO2)3 by Materials Project

Pr(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Pr(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Pr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10(ClO6)3 by Materials Project

(Cu(H2O)5)2O2(ClO4)6 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of three copper pentahydrate molecules, three water molecules, and nine ClO4 clusters. In each ClO4 cluster, there are four 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 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd15As9Cl2O37 by Materials Project

Cd15As9O37Cl2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.33–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. In the third Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.63 Å. In the fifth Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the tenth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Cd and one As atom. In the twelfth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl3O4 by Materials Project

SnO4Cl3 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnO4Cl3 clusters. Sn is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–Cl bond distances ranging from 2.34–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Sn and one O atom. The O–O bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one Sn atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.22 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are three 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. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCoCl3O2 by Materials Project

RbCoO2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to two equivalent O and eight Cl atoms. Both Rb–O bond lengths are 3.23 Å. There are a spread of Rb–Cl bond distances ranging from 3.36–3.72 Å. Co is bonded to two equivalent O and four Cl atoms to form distorted corner-sharing CoCl4O2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–O bond lengths are 1.67 Å. There are two shorter (2.31 Å) and two longer (2.43 Å) Co–Cl bond lengths. O is bonded in a single-bond geometry to one Rb and one Co atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Co atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent Rb and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrN(ClO)4 by Materials Project

PrN(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two PrN(OCl)4 ribbons oriented in the (1, 0, 0) direction. Pr is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.36 Å) and two longer (2.75 Å) Pr–O bond lengths. Both Pr–Cl bond lengths are 2.68 Å. N is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.61 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one N atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pr atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2ClO3 by Materials Project

Cu2O3Cl crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent O atoms to form distorted edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. In the fourth Cu site, Cu is bonded to four O and two Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. Both Cu–Cl bond lengths are 2.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCl3O2 by Materials Project

(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(ClO16)3 by Materials Project

Sr20P12Br(O16Cl)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.92 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sr–Cl bond lengths. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. The Sr–Br bond length is 3.16 Å. The Sr–Cl bond length is 3.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond 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. Br is bonded to six equivalent Sr atoms to form BrSr6 octahedra that share faces with two equivalent ClSr6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six Sr atoms to form ClSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. In the second Cl site, Cl is bonded to six equivalent Sr atoms to form face-sharing ClSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIClO13 by Materials Project

PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four 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 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.88 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.03 Å) O–I bond lengths. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.94 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

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