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DOE OSTI2020

Materials Data on KCdCu7Se2Cl9O8 by Materials Project

KCu7CdSe2O8Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All K–Cl bond lengths are 3.18 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and three Cl1- atoms to form distorted CuCl3O3 octahedra that share a cornercorner with one CuCl3O3 octahedra, corners with two equivalent CdCl6 octahedra, edges with three equivalent CuCl3O3 octahedra, and an edgeedge with one CuCl3O2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–53°. There are two shorter (1.92 Å) and one longer (2.19 Å) Cu–O bond lengths. There are one shorter (2.56 Å) and two longer (2.61 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and three equivalent Cl1- atoms to form edge-sharing CuCl3O2 trigonal bipyramids. Both Cu–O bond lengths are 1.92 Å. All Cu–Cl bond lengths are 2.42 Å. Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share corners with twelve equivalent CuCl3O3 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cd–Cl bond lengths are 2.66 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+, two equivalent Cu2+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15S5Cl(O5F)4 by Materials Project

Na15S5Cl(O5F)4 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with five NaClO4F octahedra, corners with four SO4 tetrahedra, and faces with three NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 9–89°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. The Na–Cl bond length is 2.70 Å. The Na–F bond length is 2.25 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. There are one shorter (2.30 Å) and one longer (2.42 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and a faceface with one NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 15–77°. There are a spread of Na–O bond distances ranging from 2.45–2.53 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–75°. There are three shorter (2.42 Å) and one longer (2.46 Å) Na–O bond lengths. Both Na–F bond lengths are 2.34 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–77°. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 9–89°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. The Na–Cl bond length is 2.90 Å. The Na–F bond length is 2.47 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are one shorter (2.29 Å) and one longer (2.53 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, edges with two equivalent NaClO4F octahedra, and faces with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 4–88°. There are three shorter (2.45 Å) and one longer (2.51 Å) Na–O bond lengths. The Na–Cl bond length is 2.88 Å. The Na–F bond length is 2.30 Å. In the ninth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with six NaO4F2 octahedra, corners with four SO4 tetrahedra, and faces with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–88°. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. The Na–Cl bond length is 2.76 Å. The Na–F bond length is 2.43 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four SO4 tetrahedra, and faces with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.42 Å) and one longer (2.47 Å) Na–O bond lengths. There are one shorter (2.32 Å) and one longer (2.35 Å) Na–F bond lengths. There are seven inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twelve NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with ten NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twelve NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with three equivalent FNa6 octahedra and a faceface with one ClNa6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 13–64°. In the fifteenth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form distorted ClNa6 octahedra that share corners with six FNa6 octahedra and a faceface with one ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three equivalent FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six ONa3S tetrahedra and faces with two FNa6 octahedra. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent FNa6 octahedra, and corners with two equivalent ONa3S tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2ClO3 by Materials Project

CuSb2O3Cl crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSb2O3Cl sheets oriented in the (0, 0, 1) direction. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O trigonal pyramids. The Cu–O bond length is 2.30 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O trigonal pyramids. The Cu–O bond length is 2.30 Å. There are a spread of Cu–Cl bond distances ranging from 2.32–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O tetrahedra. The Cu–O bond length is 2.16 Å. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–Cl bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O tetrahedra. The Cu–O bond length is 2.14 Å. There are a spread of Cu–Cl bond distances ranging from 2.34–2.37 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.03 Å) Sb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCuSe2ClO6 by Materials Project

GdCuSe2O6Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.39–2.65 Å. The Gd–Cl bond length is 2.85 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.35–2.51 Å. The Gd–Cl bond length is 2.86 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.34 Å) and one longer (2.82 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.30 Å) and one longer (2.97 Å) Cu–Cl bond lengths. There are four 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 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the fourth 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 1.72–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C3NClO4 by Materials Project

C3H7NH3ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two trimethylazanium molecules and two ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first 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 second 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 third 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 fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pb3(ClO3)2 by Materials Project

Pb3Te2(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.05 Å. The Pb–Cl bond length is 3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.23–3.30 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. There are two shorter (3.32 Å) and one longer (3.33 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form distorted edge-sharing TeO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Pb2+ and one Te4+ atom to form distorted edge-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H14RhC6NClO4 by Materials Project

RhC4NH8O4Cl(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight methane molecules and two RhC4NH8O4Cl clusters. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are two shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. The Rh–Cl bond length is 2.61 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. N3- is bonded in a tetrahedral geometry to two C1- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. Cl1- is bonded in a 2-coordinate geometry to one Rh4+ and one H1+ atom. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are a spread of Rh–O bond distances ranging from 2.06–2.08 Å. The Rh–Cl bond length is 2.65 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. N3- is bonded in a distorted tetrahedral geometry to two C1- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. Cl1- is bonded in a distorted L-shaped geometry to one Rh4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBS4(ClO3)4 by Materials Project

LiBS4(O3Cl)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiBS4(O3Cl)4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SClO3 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.02 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.03 Å. In the third S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.02 Å. In the fourth S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. The S–Cl bond length is 2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5B3ClO9 by Materials Project

Sr5(BO3)3Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. Both Sr–Cl bond lengths are 3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. There are one shorter (2.92 Å) and one longer (3.26 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.27 Å) and one longer (3.28 Å) O–Cl bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClOF4 by Materials Project

NOClF4 is Tetraauricupride structured and crystallizes in the tetragonal I4cm space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four ClF4 clusters. In each ClF4 cluster, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There is two shorter (1.76 Å) and two longer (1.91 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbAsClO5 by Materials Project

RbNbAsO5Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent RbCl4O4 hexagonal bipyramids, edges with four equivalent RbCl4O4 hexagonal bipyramids, and edges with two equivalent AsO4 tetrahedra. All Rb–O bond lengths are 3.17 Å. All Rb–Cl bond lengths are 3.42 Å. Nb5+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is one shorter (1.74 Å) and four longer (2.07 Å) Nb–O bond length. The Nb–Cl bond length is 2.70 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with two equivalent RbCl4O4 hexagonal bipyramids. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+, one Nb5+, and five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Eu(ClF6)2 by Materials Project

Ba6Eu(ClF6)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.35 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.74 Å. Eu2+ is bonded in a 3-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.86 Å) Eu–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with three equivalent FBa3Eu2 square pyramids, edges with nine FBa4Cl2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.45 Å. In the second Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with twelve FBa3Eu tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.49 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Eu2+ atom to form FBa3Eu tetrahedra that share corners with four ClBa6F6 cuboctahedra, corners with two equivalent FBa3Eu2 square pyramids, corners with ten FBa3Eu tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa3Eu2 square pyramids, and edges with three FBa4Cl2 tetrahedra. In the second F1- site, F1- is bonded to three Ba2+ and two equivalent Eu2+ atoms to form distorted FBa3Eu2 square pyramids that share corners with four ClBa6F6 cuboctahedra, corners with four equivalent FBa3Eu2 square pyramids, corners with eight FBa3Eu tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa3Eu2 square pyramids, and edges with seven FBa3Eu tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with three ClBa6F6 cuboctahedra, edges with two equivalent FBa3Eu2 square pyramids, edges with five FBa3Eu tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa3Eu2 square pyramids, corners with ten FBa3Eu tetrahedra, edges with three ClBa6F6 cuboctahedra, an edgeedge with one FBa3Eu2 square pyramid, edges with six FBa3Eu tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClF3 by Materials Project

ClF3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ClF3 clusters. Cl is bonded in a T-shaped geometry to three F atoms. There is one shorter (1.64 Å) and two longer (1.75 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ru2Cl2O9 by Materials Project

Ba5Ru2Cl2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.23 Å. There are two shorter (3.26 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. The Ba–Cl bond length is 3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are three shorter (2.72 Å) and one longer (2.89 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.17–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.02 Å. In the fifth 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 2.82–3.04 Å. The Ba–Cl bond length is 3.21 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.14 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru5+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent ClBa5 trigonal bipyramids, an edgeedge with one ClBa5 trigonal bipyramid, and faces with two equivalent OBa4Ru2 octahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with four equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, edges with two equivalent OBa4Ru2 octahedra, and edges with two equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuClF10 by Materials Project

CuF4ClF6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ClF6 clusters and two CuF4 clusters. In each ClF6 cluster, Cl is bonded in an octahedral geometry to six F atoms. There are a spread of Cl–F bond distances ranging from 1.70–1.72 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each CuF4 cluster, Cu is bonded in a rectangular see-saw-like geometry to four F atoms. All Cu–F bond lengths are 1.76 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Cu atom. In the fourth F site, F is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sn5Cl3F10 by Materials Project

K3Sn5Cl3F10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K3Sn5Cl3F10 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.71 Å) and two longer (2.94 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to three Cl1- and six F1- atoms. There are one shorter (3.30 Å) and two longer (3.46 Å) K–Cl bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.94 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sn–Cl bond lengths are 2.89 Å. There are one shorter (2.10 Å) and two longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent Cl1- and four F1- atoms. Both Sn–Cl bond lengths are 3.18 Å. There are a spread of Sn–F bond distances ranging from 2.07–2.41 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent K1+, four equivalent Sn2+, and two equivalent F1- atoms. Both Cl–F bond lengths are 3.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sn2+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Si6Pb6Cl2O21 by Materials Project

Ca4Pb6Si6O21Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.37 Å) and three longer (2.45 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent CaO6 pentagonal pyramids. All Ca–O bond lengths are 2.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.46 Å) and three longer (2.80 Å) Ca–O bond lengths. Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are two shorter (2.36 Å) and one longer (2.40 Å) Pb–O bond lengths. There are one shorter (3.05 Å) and one longer (3.30 Å) Pb–Cl bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Pb2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa2SiPb tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.36 Å. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Pb2+, six equivalent O2-, and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnTeCl2O3 by Materials Project

BaZnTeO3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.90 Å. Both Ba–Cl bond lengths are 3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.22 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to two equivalent O2- and two Cl1- atoms. Both Zn–O bond lengths are 2.03 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. The Zn–Cl bond length is 2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ba2+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

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