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Materials Data on MoCl2O3 by Materials Project

MoO3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MoO3Cl2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. Both Mo–Cl bond lengths are 2.34 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.23 Å. Both Mo–Cl bond lengths are 2.34 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a linear geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Cu9S8(ClO18)2 by Materials Project

K8Cu9S8(O18Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. The K–Cl bond length is 3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.31 Å. The K–Cl bond length is 3.18 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.32 Å. The K–Cl bond length is 3.19 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. The K–Cl bond length is 3.18 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. The K–Cl bond length is 3.18 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two Cl1- atoms to form CuCl2O4 octahedra that share corners with four SO4 tetrahedra. All Cu–O bond lengths are 2.59 Å. Both Cu–Cl bond lengths are 2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.37 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Cl3O4)2 by Materials Project

(Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.45 Å. The Nb–Cl bond length is 2.32 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.09 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to one Nb atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Nb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnCl3O2 by Materials Project

RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.31 Å) and two longer (2.60 Å) Mn–Cl bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Rb, one Mn, 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 distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5ClO4 by Materials Project

(H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb10S(ClO3)4 by Materials Project

Pb10S(O3Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.34 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.39 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Pb–Cl bond lengths. In the third Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. The Pb–Cl bond length is 3.13 Å. In the fourth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.52 Å. In the fifth Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.44 Å. In the sixth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.56 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.32 Å. In the seventh Pb3+ site, Pb3+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Pb–O bond lengths. There are one shorter (3.00 Å) and one longer (3.34 Å) Pb–Cl bond lengths. In the eighth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the ninth Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.63 Å. The Pb–Cl bond length is 2.92 Å. In the tenth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.31 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn(Cl2O)2 by Materials Project

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.26 Å) and one longer (3.76 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–3.82 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. All Mn–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to two equivalent Cs and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom.

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 (0, 0, 1) 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 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. 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 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.08 Å) O–I bond lengths. In the fourth 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 1.93 Å. In the fifth O site, O is bonded in a trigonal non-coplanar 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 a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Na4Y3HoCl24 by Materials Project

Cs8Na4HoY3Cl24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three 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 NaCl6 octahedra, and faces with four YCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three YCl6 octahedra, and faces with four NaCl6 octahedra. There are ten shorter (3.85 Å) and two 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, faces with two equivalent HoCl6 octahedra, faces with two equivalent YCl6 octahedra, and faces with four NaCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six YCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent HoCl6 octahedra, corners with four YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent HoCl6 octahedra, corners with four equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. 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. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six 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. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six 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 seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2(ClO4)2 by Materials Project

CaAl2Si2(O4Cl)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.32 Å. All Ca–Cl bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.39 Å. All Ca–Cl bond lengths are 2.81 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.85 Å) Ca–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded to two Ca and two equivalent Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ca atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TmCl4 by Materials Project

Cs2TmCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.77 Å. Tm is bonded to six Cl atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.69 Å) Tm–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tm atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl site, Cl is bonded to five equivalent Cs and one Tm atom to form distorted ClCs5Tm octahedra that share corners with seventeen ClCs4Tm2 octahedra, edges with eight equivalent ClCs5Tm octahedra, and faces with four equivalent ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl2O11 by Materials Project

(NO2)2O2(ClO4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four water molecules; and eight 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 1.43 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 1.52 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ClO)3 by Materials Project

Ce(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are one shorter (2.04 Å) and two longer (2.38 Å) Ce–O bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.79–2.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ce and two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce18C18Cl11 by Materials Project

Ce18C18Cl11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ce+3.06+ sites. In the first Ce+3.06+ site, Ce+3.06+ is bonded to five C+2.44- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.33–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the second Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.20 Å. In the third Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.17 Å. In the fourth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.30–2.88 Å. There are a spread of Ce–Cl bond distances ranging from 3.09–3.24 Å. In the fifth Ce+3.06+ site, Ce+3.06+ is bonded in a 9-coordinate geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.30 Å. In the sixth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.23 Å. In the seventh Ce+3.06+ site, Ce+3.06+ is bonded in a distorted q4 geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.56–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.25 Å. In the eighth Ce+3.06+ site, Ce+3.06+ is bonded in a 2-coordinate geometry to four C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.04–3.41 Å. In the ninth Ce+3.06+ site, Ce+3.06+ is bonded in a 6-coordinate geometry to four C+2.44- and two Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are one shorter (3.02 Å) and one longer (3.21 Å) Ce–Cl bond lengths. There are nine inequivalent C+2.44- sites. In the first C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the second C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the third C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. The C–C bond length is 1.39 Å. In the fourth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the fifth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the sixth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the seventh C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the eighth C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the ninth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.06+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2O11 by Materials Project

BaO11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. There are seven 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 2-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Both O–O bond lengths are 1.47 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl3O4 by Materials Project

(SnOCl3)2(O2)3 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and two SnOCl3 clusters. In each SnOCl3 cluster, Sn is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing SnCl3O2 trigonal bipyramids. There are one shorter (2.11 Å) and one longer (2.14 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.33–2.37 Å. O is bonded in a bent 120 degrees geometry to two equivalent Sn atoms. 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 SrSn2Cl6O5 by Materials Project

SrSn2O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2O5Cl6 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.31–2.88 Å. Sn is bonded in a tetrahedral geometry to one O and three Cl atoms. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Cl bond distances ranging from 2.33–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one Sn atom. In the second O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Sr 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 SrSn2Cl6O5 by Materials Project

SrSn2O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2O5Cl6 ribbons oriented in the (1, 0, 1) direction. Sr is bonded to five O atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent SnCl3O tetrahedra. There are a spread of Sr–O bond distances ranging from 2.32–2.91 Å. Sn is bonded to one O and three Cl atoms to form SnCl3O tetrahedra that share a cornercorner with one SrO5 trigonal bipyramid. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Cl bond distances ranging from 2.35–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Sr and one Sn atom. In the second O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Sr 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↗