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DOE OSTI2020

Materials Data on Hg15(As2Cl3)4 by Materials Project

Hg(Hg7(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg7(As2Cl3)2 framework. In the Hg7(As2Cl3)2 framework, there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. All Hg–Cl bond lengths are 2.76 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the seventh Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the eighth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.51 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and an edgeedge with one ClHg5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with two ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with three ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with five ClHg5 square pyramids, corners with four AsHg3As tetrahedra, and edges with two AsHg3As tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the fifth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Hg13(As2Cl3)4 by Materials Project

Hg(Hg6Cd(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg6Cd(As2Cl3)2 framework. In the Hg6Cd(As2Cl3)2 framework, there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.03–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.03–3.40 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. All Cd–Cl bond lengths are 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. There are two shorter (2.69 Å) and four longer (2.70 Å) Cd–Cl bond lengths. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.50 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbZr6BCl15 by Materials Project

CsRbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.57–3.69 Å. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.61 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.71 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–B bond length is 2.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.83 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.72 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Cs1+, two equivalent Rb1+, and two equivalent Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnCl3 by Materials Project

InSnCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.26–3.40 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.89–3.25 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.96–3.26 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.75–3.14 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.81–3.15 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.62–3.08 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 3.05–3.10 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.65–3.01 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two In1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing ClIn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH8C3S2ClO4 by Materials Project

AgC3H8S2O4Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one AgC3H8S2O4Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to three S2- and one O2- atom to form distorted AgS3O trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.62 Å. The Ag–O bond length is 2.66 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- and one O2- atom. There are a spread of Ag–S bond distances ranging from 2.57–2.69 Å. The Ag–O bond length is 2.46 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Both C–S bond lengths are 1.82 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) C–S bond length. In the third C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two C+1.33+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C+1.33+ atoms. In the third S2- site, S2- is bonded to two Ag1+ and two C+1.33+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+1.33+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one AgS3O trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5V4(ClO7)2 by Materials Project

Ba5(V2O7)2Cl2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.12 Å. There are one shorter (3.34 Å) and two longer (3.55 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with two equivalent BaCl3O9 cuboctahedra and edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.42 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are four shorter (2.82 Å) and two longer (2.88 Å) Ba–O bond lengths. There are two shorter (3.32 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and an edgeedge with one BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.20 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to three Ba2+ and three O2- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Cl3 by Materials Project

CuHg3As2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.18–2.86 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (3.02 Å) Cu–Cl bond lengths. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with three HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.13–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra and corners with two equivalent AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 37–91°. Both Hg–As bond lengths are 2.55 Å. There are two shorter (3.32 Å) and two longer (3.42 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are two shorter (2.81 Å) and two longer (3.49 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Cl1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.51 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.55 Å. There are one shorter (2.96 Å) and one longer (3.10 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 26–91°. Both Hg–As bond lengths are 2.57 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Hg–Cl bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, a cornercorner with one ClCu2Hg4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The As–As bond length is 2.45 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one ClCu2Hg4 octahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.43 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClCu2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Cu1+ and three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form ClCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb8Cl4O7 by Materials Project

Pb8O7Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Pb+2.25+ sites. In the first Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.39 Å. There are one shorter (3.17 Å) and one longer (3.47 Å) Pb–Cl bond lengths. In the second Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.33 Å. There are a spread of Pb–Cl bond distances ranging from 3.32–3.45 Å. In the third Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.39 Å. There are one shorter (3.16 Å) and one longer (3.46 Å) Pb–Cl bond lengths. In the fourth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.36 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the fifth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.47 Å. There are a spread of Pb–Cl bond distances ranging from 3.23–3.44 Å. In the sixth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.39 Å. There are one shorter (3.25 Å) and one longer (3.42 Å) Pb–Cl bond lengths. In the seventh Pb+2.25+ site, Pb+2.25+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.61 Å. There are a spread of Pb–Cl bond distances ranging from 3.31–3.45 Å. In the eighth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.39 Å. There are a spread of Pb–Cl bond distances ranging from 3.27–3.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.25+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.25+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Pb+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.25+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb+2.25+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Pb+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKZr6BCl15 by Materials Project

CsKZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–4.05 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.53–3.64 Å. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.59 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.65 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.79 Å) Zr–Cl bond lengths. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.66 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded to six Zr+2.67+ atoms to form BZr6 octahedra that share corners with two equivalent ClCsK2Zr2 trigonal bipyramids. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Cs1+, two equivalent K1+, and two equivalent Zr+2.67+ atoms to form distorted ClCsK2Zr2 trigonal bipyramids that share corners with two equivalent BZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo6H2Cl14O by Materials Project

Rb2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Rb–O bond length is 2.86 Å. There are a spread of Rb–Cl bond distances ranging from 3.32–3.43 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.42–2.53 Å. In the second Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.54 Å. In the fourth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.53 Å) Mo–Cl bond lengths. In the fifth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2CCl2O3 by Materials Project

Pb2Cl2CO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.86 Å. The Pb–Cl bond length is 2.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.20 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.76–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.78–3.36 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (3.08 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to two O2- and three Cl1- atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.66–2.87 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.86 Å. There are one shorter (3.04 Å) and one longer (3.50 Å) Pb–Cl bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.87–3.12 Å. In the eighth Pb2+ site, Pb2+ 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 2.49–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.73–3.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(Cl2O)2 by Materials Project

CuCl4O2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cu is bonded in a 8-coordinate geometry to four equivalent O and four equivalent Cl atoms. All Cu–O bond lengths are 2.18 Å. All Cu–Cl bond lengths are 2.64 Å. O is bonded in a distorted square co-planar geometry to two equivalent Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.07 Å. Cl is bonded in a 1-coordinate geometry to one Cu, one O, and one Cl atom. The Cl–Cl bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo6H2Cl14O by Materials Project

K2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent MoCl5 square pyramids, corners with two equivalent MoCl5 trigonal bipyramids, and edges with two equivalent KCl6 pentagonal pyramids. There are a spread of K–Cl bond distances ranging from 3.19–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.49 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.57 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.43–2.60 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.42–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form distorted MoCl5 trigonal bipyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.48–3.01 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.13 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.07 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Na4Y3HoCl24 by Materials Project

Cs8Na4HoY3Cl24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four YCl6 octahedra. All Cs–Cl bond lengths are 3.85 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, faces with two equivalent HoCl6 octahedra, faces with two equivalent YCl6 octahedra, and faces with four NaCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share a cornercorner with one HoCl6 octahedra, corners with five YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.80 Å) and one longer (2.82 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent YCl6 octahedra, corners with four equivalent HoCl6 octahedra, and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.82 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent 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 equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent 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 Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Pb2Cl6O17 by Materials Project

Pb2Bi12O17Cl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.74 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.11 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.48 Å. Both Bi–Cl bond lengths are 3.38 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.33 Å. There are two shorter (3.17 Å) and two longer (3.25 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.47 Å. Both Bi–Cl bond lengths are 3.26 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.38 Å. There are two shorter (3.07 Å) and two longer (3.33 Å) Bi–Cl bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.32 Å) Bi–O bond lengths. There are two shorter (3.14 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.70 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. Both Bi–Cl bond lengths are 3.08 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.35 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.07 Å) and two longer (2.29 Å) Bi–O bond lengths. Both Bi–Cl bond lengths are 3.45 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3Pb tetrahedra. In the sixth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3Pb tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi2Pb2 tetrahedra and edges with four OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi3Pb tetrahedra and edges with four OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pb2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.37 Å. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Bi3+ and one O2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Se2(Cl3O4)2 by Materials Project

Cu7Se2(O4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is three shorter (1.93 Å) and one longer (1.94 Å) Cu–O bond length. The Cu–Cl bond length is 2.93 Å. In the second Cu2+ site, Cu2+ is bonded to three O2- and three Cl1- atoms to form distorted CuCl3O3 octahedra that share corners with two equivalent CuCl2O3 trigonal bipyramids and edges with two equivalent CuCl3O2 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. There are a spread of Cu–Cl bond distances ranging from 2.45–2.75 Å. In the third Cu2+ site, Cu2+ is bonded to two O2- and three Cl1- atoms to form distorted CuCl3O2 square pyramids that share a cornercorner with one CuCl4O2 octahedra, a cornercorner with one CuCl2O3 trigonal bipyramid, and edges with two equivalent CuCl3O3 octahedra. The corner-sharing octahedral tilt angles are 64°. There are one shorter (1.95 Å) and one longer (2.05 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.24–2.71 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–Cl bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.93 Å) and one longer (2.07 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.28–3.16 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CuCl2O4 octahedra. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.78 Å. In the seventh Cu2+ site, Cu2+ is bonded to three O2- and two Cl1- atoms to form distorted CuCl2O3 trigonal bipyramids that share corners with two equivalent CuCl3O3 octahedra, a cornercorner with one CuCl3O2 square pyramid, and an edgeedge with one CuCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 38–65°. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. There are one shorter (2.19 Å) and one longer (2.42 Å) Cu–Cl bond lengths. In the eighth Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 1.94 Å. There are two shorter (2.33 Å) and two longer (2.94 Å) Cu–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2P3N2(Cl5O)3 by Materials Project

(RePNOCl6)2POCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules and two RePNOCl6 clusters. In one of the RePNOCl6 clusters, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share a cornercorner with one PCl3O tetrahedra. There is one shorter (1.72 Å) and one longer (2.04 Å) Re–N bond length. The Re–O bond length is 2.38 Å. There are one shorter (2.31 Å) and two longer (2.33 Å) Re–Cl bond lengths. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to two N3-, one O2-, and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (2.01 Å) Re–N bond length. The Re–O bond length is 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In one of the RePNOCl6 clusters, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share corners with two equivalent ReN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is one shorter (1.71 Å) and one longer (2.01 Å) Re–N bond length. The Re–O bond length is 2.42 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.34 Å. In the second Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share corners with two equivalent ReN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is one shorter (1.71 Å) and one longer (2.02 Å) Re–N bond length. The Re–O bond length is 2.40 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Re–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 22°. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Re6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ThTa(ClO2)3 by Materials Project

ThLa2Ta(O2Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.62 Å. There are a spread of Th–Cl bond distances ranging from 3.08–3.12 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.73 Å. There are one shorter (3.05 Å) and three longer (3.12 Å) Th–Cl bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. There are three shorter (3.08 Å) and one longer (3.09 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.10 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.73 Å. There are two shorter (3.05 Å) and two longer (3.10 Å) La–Cl bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted OLa3Ta tetrahedra that share corners with two equivalent OLa2ThTaCl tetrahedra and edges with three OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to one Th4+, two La3+, one Ta5+, and one Cl1- atom to form distorted OLa2ThTaCl tetrahedra that share corners with two equivalent OLa3Ta tetrahedra, edges with two OLa3Ta tetrahedra, and a faceface with one OLa2ThTaCl tetrahedra. The O–Cl bond length is 3.05 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+, two La3+, and four O2- atoms.

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