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DOE OSTI2020

Materials Data on Ni5Se4(ClO6)2 by Materials Project

Ni5(SeO3)4Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form distorted NiClO5 octahedra that share corners with two NiClO5 octahedra, an edgeedge with one NiClO5 octahedra, and a faceface with one NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. The Ni–Cl bond length is 2.70 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted corner and face-sharing NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 34–68°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.35 Å) and one longer (2.52 Å) Ni–Cl bond lengths. In the third Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form a mixture of corner and edge-sharing NiClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. The Ni–Cl bond length is 2.41 Å. In the fourth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the fifth Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form distorted NiClO5 octahedra that share corners with three NiCl2O4 octahedra and edges with three NiClO5 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ni–O bond distances ranging from 2.05–2.31 Å. The Ni–Cl bond length is 2.41 Å. There are four inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni+3.60+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.60+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+3.60+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded to three Ni+3.60+ and one Se2+ atom to form distorted edge-sharing ONi3Se trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ni+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ni+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH32W6(Cl6O11)2 by Materials Project

W6CuH12(OCl)12(H2O)10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules; two water water molecules; and one W6CuH12(OCl)12 ribbon oriented in the (0, 1, 1) direction. In the W6CuH12(OCl)12 ribbon, there are three inequivalent W+3.83+ sites. In the first W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. Both W–O bond lengths are 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. In the second W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.39–2.54 Å. In the third W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.97 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.87 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W+3.83+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.83+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4B3Cl by Materials Project

Na4B3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaB4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. In the second Na1+ site, Na1+ is bonded to five B1- and one Cl1- atom to form NaB5Cl octahedra that share corners with six equivalent NaB5Cl octahedra and edges with twelve NaB4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–B bond lengths are 2.77 Å. The Na–Cl bond length is 2.72 Å. In the third Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form NaB4Cl2 octahedra that share corners with six NaB4Cl2 octahedra and edges with twelve NaB5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with six equivalent BNa6 octahedra, edges with four ClNa6 octahedra, and edges with eight BNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Na bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Cl4O by Materials Project

TaTeOCl4(Te)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four telloy molecules and two TaTeOCl4 clusters. In each TaTeOCl4 cluster, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.89 Å) and one longer (1.93 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.36–2.54 Å. In the second Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.90 Å) and one longer (1.94 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.35–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2N3Cl7O by Materials Project

Sb2N3OCl7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sb5+ is bonded to one O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl4O trigonal bipyramids. The Sb–O bond length is 1.97 Å. There are a spread of Sb–Cl bond distances ranging from 2.37–2.70 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.69 Å. In the second N+0.33- site, N+0.33- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All N–Cl bond lengths are 3.22 Å. In the third N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.39–3.66 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.62 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ and one N+0.33- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Sb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Sb5+ and two equivalent N+0.33- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ and one N+0.33- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ and two N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaCl3 by Materials Project

K2NaCl3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five equivalent KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.12 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–K bond lengths are 3.04 Å. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuBrCl3 by Materials Project

Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to four equivalent Br1- and five Cl1- atoms. All Cs–Br bond lengths are 3.64 Å. There are four shorter (3.48 Å) and one longer (3.78 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to one Br1- and eight Cl1- atoms. The Cs–Br bond length is 3.73 Å. There are four shorter (3.44 Å) and four longer (3.64 Å) Cs–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. Br1- is bonded to five Cs1+ and one Cu2+ atom to form distorted BrCs5Cu octahedra that share corners with four equivalent BrCs5Cu octahedra, corners with twelve equivalent ClCs4Cu2 octahedra, edges with four equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Cu2+ atoms to form distorted ClCs4Cu2 octahedra that share corners with two equivalent ClCs4Cu2 octahedra, corners with six equivalent BrCs5Cu octahedra, edges with two equivalent ClCs4Cu2 octahedra, faces with two equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2OCl6CO2(HSeOCl2)2(SeCl)2(Cl2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two carbon dioxide molecules, four chlorine molecules, four chloroselenurane molecules, two HSeOCl2 clusters, and two Ti2OCl6 clusters. In each HSeOCl2 cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.81 Å. The Se–Cl bond length is 2.39 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.92 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ and one Cl1- atom. In each Ti2OCl6 cluster, Ti4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing TiCl3O tetrahedra. The Ti–O bond length is 1.79 Å. There are two shorter (2.19 Å) and one longer (2.21 Å) Ti–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTi4Cl11 by Materials Project

KTi4Cl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.47–3.83 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.58 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.38–2.59 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.40–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Ti+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Ti+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Ti+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Ge(S2Cl)2 by Materials Project

Ag6Ge(S2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Ag–S bond lengths are 2.54 Å. There are one shorter (2.56 Å) and one longer (2.95 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.92 Å. There are one shorter (2.66 Å) and one longer (3.29 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Cl1- atoms to form distorted AgS4Cl2 octahedra that share edges with two equivalent AgS4Cl2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.55 Å) and two longer (3.18 Å) Ag–S bond lengths. Both Ag–Cl bond lengths are 3.06 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Ag–S bond lengths. There are one shorter (2.72 Å) and one longer (3.19 Å) Ag–Cl bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Cl2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3IrCl6O by Materials Project

Rb3IrOCl6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Cl1- atoms. Both Rb–O bond lengths are 3.56 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.62 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.64 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.32–3.55 Å. Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.38 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeS7Cl2 by Materials Project

TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TeS7Cl2 ribbons oriented in the (1, 0, 0) direction. Te4+ is bonded in a rectangular see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.61 Å. There are one shorter (2.45 Å) and one longer (2.55 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to three S+0.29- and one Cl1- atom. There are two shorter (2.08 Å) and one longer (3.24 Å) S–S bond lengths. The S–Cl bond length is 3.90 Å. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 1.95 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to three S+0.29- and one Cl1- atom. The S–S bond length is 2.29 Å. The S–Cl bond length is 3.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and two equivalent S+0.29- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGd(NbCl3)6 by Materials Project

KGd(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent GdCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.51–3.63 Å. Gd3+ is bonded to six Cl1- atoms to form GdCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.68 Å) and three longer (2.74 Å) Gd–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Nb+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7(ClO4)2 by Materials Project

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.14–2.20 Å. The Pb–Cl bond length is 2.54 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.68 Å. Both Pb–Cl bond lengths are 3.27 Å. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.56 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.88 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.51 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.51 Å. The Pb–Cl bond length is 3.16 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.10 Å) and three longer (2.12 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2RuNCl5O3 by Materials Project

Rb2RuO2Cl5NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Rb2RuO2Cl5 framework. In the Rb2RuO2Cl5 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Rb–O bond length is 3.09 Å. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The Rb–O bond length is 2.95 Å. There are a spread of Rb–Cl bond distances ranging from 3.20–3.75 Å. Ru4+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Ru–O bond length is 1.72 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru4+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.34 Å) O–Cl bond lengths. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Br3Cl2F19 by Materials Project

Ba12Br3Cl2F19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.48 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.50 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.55–2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Br1-, two equivalent Cl1-, and five F1- atoms. Both Ba–Br bond lengths are 3.47 Å. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.77 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Br–F bond distances ranging from 3.49–3.53 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and nine F1- atoms. There are a spread of Br–F bond distances ranging from 3.55–3.62 Å. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.48–3.53 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4Br3 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4BrCl2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and three Br1- atoms to form distorted FBa4Br3 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4Br3 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+, two equivalent Br1-, and four equivalent Cl1- atoms. In the seventh F1- site, F1- is bonded to four Ba2+, one Br1-, and one Cl1- atom to form a mixture of face and corner-sharing FBa4BrCl tetrahedra. In the eighth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra. In the ninth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4Br3 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the tenth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb3VCl11 by Materials Project

CsNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent CsCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Cs–Cl bond distances ranging from 3.52–3.89 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form distorted NbCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent CsCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.65 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent CsCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.45–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Nb2+, and one V4+ atom.

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