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DOE OSTI2020

Materials Data on Cu2ClO3 by Materials Project

Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the second Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ScCl6 by Materials Project

Cs3ScCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.85 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.49–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (2.53 Å) Sc–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO4)2 by Materials Project

Ba(ClO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent ClO4 tetrahedra, edges with four equivalent BaO12 cuboctahedra, and edges with two equivalent ClO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra and an edgeedge with one BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(ClF)4 by Materials Project

Sr3Ca(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.09 Å) and four longer (3.12 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.11 Å) and one longer (3.13 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.05 Å) and four longer (3.10 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+, four equivalent Ca2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.12 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FSr2Ca2Cl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TmCl6 by Materials Project

Rb3TmCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.71 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.62 Å) Tm–Cl bond lengths. In the second Tm3+ site, Tm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tm–Cl bond distances ranging from 2.60–2.63 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Tm3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHg3N(Cl4O)2 by Materials Project

RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms. In the fifth Cl1- site, Cl1- is bonded to one Rb1+ and four Hg2+ atoms to form distorted edge-sharing ClRbHg4 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O15 by Materials Project

Sb8O13Cl2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Sb8O13Cl2 framework. In the Sb8O13Cl2 framework, there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form corner-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.05 Å. In the second Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.95–2.55 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.33 Å. In the fourth Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sb4+ and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.43 Å) O–Cl bond lengths. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.38 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sb4+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi12(Cl7O6)2 by Materials Project

CdBi8(O4Cl5)2(BiOCl)4 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 1, 0) direction and two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each CdBi8(O4Cl5)2 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.34 Å. There are two shorter (3.04 Å) and two longer (3.11 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four 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 linear geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3(Cl4O3)2 by Materials Project

Mg(O3Cl)2(HgCl2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three mercuric chloride molecules and one Mg(O3Cl)2 ribbon oriented in the (1, 0, 0) direction. In the Mg(O3Cl)2 ribbon, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.88 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. Cl is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiScCl6 by Materials Project

Cs2LiScCl6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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 nine CsCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with four ScCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.79 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent ScCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent ScCl6 octahedra, and faces with four equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.79 Å. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent ScCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one ScCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.63 Å) and three longer (2.64 Å) Li–Cl bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Sc–Cl bond lengths are 2.52 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All Sc–Cl bond lengths are 2.50 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+, one Li1+, and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSeClO5 by Materials Project

CuSeO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.23 Å. Both Cu–Cl bond lengths are 2.21 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.92 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Cu atom. Cl is bonded in a distorted single-bond geometry to two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12Br7ClO8 by Materials Project

Pb12O8Br7Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, four Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Br bond distances ranging from 3.19–3.77 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are one shorter (3.30 Å) and two longer (3.39 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.79 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.50 Å) and one longer (3.64 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.51 Å) and one longer (3.63 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. The Pb–Br bond length is 3.61 Å. Both Pb–Cl bond lengths are 3.48 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.50 Å) Pb–O bond lengths. There are two shorter (3.52 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.26 Å. There are one shorter (3.10 Å) and two longer (3.70 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.24 Å. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.67 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.06–3.67 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Br1- atoms. Both Pb–O bond lengths are 2.25 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Pb–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with two equivalent OPb4Br tetrahedra and edges with three OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ and one Br1- atom to form distorted OPb4Br tetrahedra that share corners with two equivalent OPb4 tetrahedra, edges with two OPb4 tetrahedra, and a faceface with one OPb4Br tetrahedra. The O–Br bond length is 3.54 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+, two equivalent O2-, one Br1-, and two equivalent Cl1- atoms. The Br–Br bond length is 3.93 Å. Both Br–Cl bond lengths are 3.90 Å. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ and one Br1- atom. Cl1- is bonded in a 3-coordinate geometry to five Pb2+ and two equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb2C8S4N3ClO19 by Materials Project

Na2Nb2C8NS4O19ClN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2Nb2C8NS4O19Cl framework. In the Na2Nb2C8NS4O19Cl framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Nb–S bond distances ranging from 2.57–2.62 Å. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Nb–S bond distances ranging from 2.57–2.61 Å. There are a spread of Nb–O bond distances ranging from 2.05–2.18 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.33 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.21 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+, one S2-, and two O2- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) S–O bond lengths. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+, one S2-, and three O2- atoms. There are a spread of S–O bond distances ranging from 3.05–3.29 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+, one C4+, one S2-, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one C4+, and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Nb5+, one C4+, and one S2- atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, one C4+, and one S2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one C4+, and one Cl1- atom. The O–Cl bond length is 2.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one N1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one C4+, and one Cl1- atom. The O–Cl bond length is 2.94 Å. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb5+, and one C4+ atom. Cl1- is bonded in a 5-coordinate geometry to five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zn2Cl7 by Materials Project

K3Zn2Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.58 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six Cl1- atoms to form ZnCl6 octahedra that share corners with two equivalent ZnCl4 tetrahedra and an edgeedge with one ZnCl6 octahedra. There are a spread of Zn–Cl bond distances ranging from 2.35–3.07 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Zn–Cl bond distances ranging from 2.29–2.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a tetrahedral geometry to three K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2ClO3 by Materials Project

Mg2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing MgCl2O4 octahedra. There are two shorter (2.04 Å) and two longer (2.13 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. The Mg–Cl bond length is 2.65 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.59 Å. Cl is bonded in a 3-coordinate geometry to three Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Si4ClO15 by Materials Project

Li2Ba6Si4O15Cl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All Li–O bond lengths are 1.98 Å. There are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent SiO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.33 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to nine O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. The Ba–Cl bond length is 3.05 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.08 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to nine O and three equivalent Cl atoms. There are six shorter (2.88 Å) and three longer (3.33 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom. In the second O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to four Ba and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one Li, four Ba, and one Si atom. Cl is bonded to five Ba atoms to form corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr2Cl6 by Materials Project

NaPr2Cl6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six equivalent Cl atoms. All Na–Cl bond lengths are 2.96 Å. Pr is bonded in a 9-coordinate geometry to nine equivalent Cl atoms. There are six shorter (2.93 Å) and three longer (3.13 Å) Pr–Cl bond lengths. Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of edge and corner-sharing ClNaPr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Bi6(Cl3O2)4 by Materials Project

Ca5Bi6(O2Cl3)4 is Esseneite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Ca–O bond lengths are 2.39 Å. There are two shorter (3.05 Å) and two longer (3.16 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ca–Cl bond distances ranging from 2.59–3.02 Å. In the third Ca2+ site, Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–Cl bond distances ranging from 2.67–2.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.15 Å. O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OCaBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ca2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ca2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗