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DOE OSTI2020

Materials Data on Re3(Cl5O4)2 by Materials Project

Re3(O2Cl5)2(O2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and four Re3(O2Cl5)2 clusters. In each Re3(O2Cl5)2 cluster, there are two inequivalent Re sites. In the first Re site, Re is bonded to five Cl atoms to form corner-sharing ReCl5 trigonal bipyramids. There are a spread of Re–Cl bond distances ranging from 2.23–2.47 Å. In the second Re site, Re is bonded to one O and four Cl atoms to form distorted corner-sharing ReCl4O trigonal bipyramids. The Re–O bond length is 1.70 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Re atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Re atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Re and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project

Yb6Mn25(O10Cl3)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.43 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.42 Å. In the third Yb site, Yb is bonded in an octahedral geometry to six O atoms. There are one shorter (2.22 Å) and five longer (2.23 Å) Yb–O bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.81 Å. In the second Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.97 Å. In the third Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.76 Å) and one longer (3.04 Å) Mn–Cl bond lengths. In the fourth Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (3.01 Å) Mn–Cl bond lengths. In the fifth Mn site, Mn is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Mn–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to one Yb and two equivalent Mn atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Yb and two equivalent Mn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Yb and two Mn atoms. In the fifth O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Mn atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms. In the third Cl site, Cl is bonded in a 4-coordinate geometry to four Mn atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf8(NCl)8 by Materials Project

NaHf8(NCl)8 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one NaHf8(NCl)8 sheet oriented in the (0, 0, 1) direction. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.75 Å) and two longer (2.77 Å) Na–Cl bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.77 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.78 Å) Hf–Cl bond lengths. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Hf–N bond lengths. There are one shorter (2.85 Å) and two longer (2.92 Å) Hf–Cl bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.11 Å) and three longer (2.12 Å) Hf–N bond lengths. There are two shorter (2.87 Å) and one longer (2.88 Å) Hf–Cl bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with three equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 tetrahedra. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 tetrahedra. In the third N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourth N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share a cornercorner with one ClNa2Hf3 square pyramid, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with three NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3La(Cl3O)2 by Materials Project

Rb3La(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to one O and six Cl atoms. The Rb–O bond length is 3.16 Å. There are a spread of Rb–Cl bond distances ranging from 3.19–3.49 Å. In the second Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.71 Å) Rb–Cl bond lengths. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.26 Å. La is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both La–O bond lengths are 2.52 Å. There are a spread of La–Cl bond distances ranging from 2.89–2.95 Å. O is bonded in a 1-coordinate geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 2.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two Rb and two equivalent La atoms to form a mixture of corner and edge-sharing ClRb2La2 tetrahedra. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four Rb and one O atom. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb and one La atom. In the fourth Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(PbCl4)2 by Materials Project

K3(PbCl4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.20–3.25 Å. In the second K site, K is bonded to six Cl atoms to form KCl6 octahedra that share edges with four KCl6 octahedra and edges with four PbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.28 Å. In the third K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.15–3.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.85–2.98 Å. In the second Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.72–2.82 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to three K and one Pb atom. In the second Cl site, Cl is bonded to three K and one Pb atom to form corner-sharing ClK3Pb trigonal pyramids. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Pb atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ga2Cl9 by Materials Project

Nb3Ga2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.63 Å) Nb–Cl bond lengths. In the second Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.69 Å. Ga is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are one shorter (2.92 Å) and two longer (2.97 Å) Ga–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Nb and two equivalent Ga atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Nb and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Te7WCl3O23 by Materials Project

Nd5WTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. The Nd–Cl bond length is 3.08 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. The Nd–Cl bond length is 3.07 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.69 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.00 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. There are seven inequivalent Te4+ sites. In the first 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 (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 Å. 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 (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are one shorter (3.23 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.42 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. There are one shorter (3.24 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. The Te–Cl bond length is 3.22 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.49 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.49 Å) and one longer (3.50 Å) O–Cl bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.50 Å) O–Cl bond lengths. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the second Cl1- site, Cl1- is bonded in a 10-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the third Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project

NaAl6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.77–3.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fifth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. In the sixth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.98 Å. The Sb–Cl bond length is 3.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–2.99 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.06–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.19 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.20 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.24 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.18 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.04 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.03 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.17 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.18 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+, one Al3+, and one Te2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+, one Al3+, and two Te2- atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pr(Cl3O)2 by Materials Project

Rb3Pr(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.34 Å) and three longer (3.73 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.05 Å. There are a spread of Rb–Cl bond distances ranging from 3.17–3.75 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.27 Å. Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.47 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–2.93 Å. O is bonded in a 2-coordinate geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 2.45 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Pr atom. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Pr atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Pr atoms to form a mixture of edge and corner-sharing ClRb2Pr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Tl2Cl9 by Materials Project

Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Te7MoCl3O23 by Materials Project

Pr5MoTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.07 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.06 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.98 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Te–Cl bond lengths. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. The Te–Cl bond length is 3.22 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.45 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are one shorter (3.24 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.39 Å) Te–Cl bond lengths. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.53 Å) O–Cl bond lengths. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.53 Å) O–Cl bond lengths. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.29 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Cu5Cl9 by Materials Project

Rb4Cu5Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight 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 3.25–3.86 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 3.33–3.97 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 3.37–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.89 Å. In the fifth 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 3.30–3.87 Å. In the sixth Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Rb–Cl bond distances ranging from 3.43–3.69 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.80 Å. In the eighth 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 3.31–3.74 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.30 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.79 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.28–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.22–2.36 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.25–2.31 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.21–2.31 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–3.08 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.23–2.50 Å. In the ninth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.12–3.17 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.13–3.05 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Cu1+ atom. In the eighth Cl1- site, Cl1- is bonded to four Rb1+ and one Cu1+ atom to form distorted edge-sharing ClRb4Cu trigonal bipyramids. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the eleventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu1+ atom to form distorted edge-sharing ClRb4Cu trigonal bipyramids. In the twelfth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Cu1+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu15H24(ClO3)8 by Materials Project

Cu15ZnH24(O3Cl)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.82 Å) and one longer (2.95 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. There are one shorter (2.86 Å) and one longer (2.97 Å) Cu–Cl bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.19 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.37 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Cu–Cl bond lengths. In the eighth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.92 Å) and one longer (2.94 Å) Cu–Cl bond lengths. In the ninth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Cu–Cl bond lengths. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.21 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.10 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.02 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH10Cl2O15 by Materials Project

UH10O11ClClO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClO4 clusters and four UH10O11Cl clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each UH10O11Cl cluster, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.79–2.52 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one U and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one U and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one U and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one U and two H atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H3ClO3 by Materials Project

Cu2(OH)3Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.45 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.39 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.92 Å) and one longer (2.96 Å) Cu–Cl bond lengths. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.87 Å) and one longer (2.89 Å) Cu–Cl bond lengths. In the seventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.87 Å) and one longer (2.92 Å) Cu–Cl bond lengths. In the eighth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.81 Å) and one longer (2.95 Å) Cu–Cl bond lengths. In the ninth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.86 Å) and one longer (3.03 Å) Cu–Cl bond lengths. In the tenth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.86 Å) and one longer (2.93 Å) Cu–Cl bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.07 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.10 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.03 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Te7MoCl3O23 by Materials Project

Nd5MoTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. The Nd–Cl bond length is 3.06 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. The Nd–Cl bond length is 3.06 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.98 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.97 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 Å. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.24 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. The Te–Cl bond length is 3.22 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are one shorter (3.23 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.42 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.51 Å) O–Cl bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.51 Å) O–Cl bond lengths. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Te7WCl3O23 by Materials Project

Pr5WTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.78 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.73 Å. In the third Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.01 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. The Pr–Cl bond length is 3.09 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. The Pr–Cl bond length is 3.08 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. There are seven inequivalent Te4+ sites. In the first 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 (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. 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 (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.44 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.25 Å) and one longer (3.35 Å) Te–Cl bond lengths. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. The Te–Cl bond length is 3.22 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are one shorter (3.25 Å) and one longer (3.41 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.40 Å) Te–Cl bond lengths. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.51 Å) and one longer (3.53 Å) O–Cl bond lengths. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.49 Å) and one longer (3.53 Å) O–Cl bond lengths. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Cu5Cl9 by Materials Project

Rb4Cu5Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight 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 3.27–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.96 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 3.33–3.51 Å. In the fourth 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 3.24–3.84 Å. In the fifth 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 3.27–3.65 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.99 Å. In the seventh 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 3.24–3.81 Å. In the eighth 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 3.35–3.63 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.58 Å. In the third Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.30–2.69 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.74 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–3.22 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.74 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.64 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.20–2.73 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.19–2.76 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two Cu1+ atoms to form distorted edge-sharing ClRb4Cu2 octahedra. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted octahedral geometry to three Rb1+ and three Cu1+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to three Rb1+ and three Cu1+ atoms to form distorted edge-sharing ClRb3Cu3 octahedra. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗