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DOE OSTI2020

Materials Data on Nd4PClO8 by Materials Project

Nd4PO8Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. The Nd–Cl bond length is 3.31 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.36–2.63 Å. The Nd–Cl bond length is 3.38 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.00 Å) and one longer (3.53 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.38 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.01 Å) and one longer (3.54 Å) O–Cl bond lengths. Cl1- is bonded in a 10-coordinate geometry to four Nd3+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Nb3Cl7O5 by Materials Project

Cs2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–4.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.19 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Cl1- atom. The O–Cl bond length is 3.07 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent Cs1+, two equivalent Nb5+, and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2TeIClO8 by Materials Project

Bi2Te(IO3)O5Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.29–2.66 Å. The Bi–Cl bond length is 2.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.83 Å. There are one shorter (2.80 Å) and one longer (3.39 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.25–2.76 Å. The Bi–Cl bond length is 3.21 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. The I–Cl bond length is 3.01 Å. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi3+ and one I5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbPr2Cl7 by Materials Project

RbPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.20–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (3.36 Å) and two longer (3.60 Å) Rb–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.74–3.08 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.42 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfHg4(AsCl3)2 by Materials Project

HfHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.46–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and one Cl1- atom. There are one shorter (2.52 Å) and one longer (2.53 Å) Hg–As bond lengths. The Hg–Cl bond length is 3.40 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Hg–As bond lengths. There are one shorter (3.37 Å) and one longer (3.47 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.07 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As3- and four Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3ErCl6 by Materials Project

Rb3ErCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.85 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 3.26–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.70 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.63–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BaV2ClO7 by Materials Project

K2BaV2O7Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to nine equivalent O and one Cl atom. There are three shorter (2.82 Å) and six longer (3.05 Å) K–O bond lengths. The K–Cl bond length is 3.15 Å. Ba is bonded to nine O and three equivalent Cl atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six equivalent VO4 tetrahedra. There are six shorter (2.96 Å) and three longer (3.41 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.41 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.82 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent V atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K, one Ba, and one V atom. Cl is bonded to two equivalent K and three equivalent Ba atoms to form corner-sharing ClK2Ba3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2CuCl4O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one K2CuCl4 framework. In the K2CuCl4 framework, K is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All K–Cl bond lengths are 3.37 Å. Cu is bonded in a square co-planar geometry to four equivalent Cl atoms. All Cu–Cl bond lengths are 2.28 Å. Cl is bonded in a distorted single-bond geometry to four equivalent K and one Cu atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3YbCl6 by Materials Project

Rb3YbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.88 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 3.28–3.59 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 3.29–3.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.67 Å) and two longer (2.71 Å) Yb–Cl bond lengths. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.71 Å) and two longer (2.73 Å) Yb–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Yb3+ atom to form distorted face-sharing ClRb4Yb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3YCl6 by Materials Project

K3YCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.61–2.69 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project

GaCl4Ga2Sb7(S4Cl5)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two Ga2Sb7(S4Cl5)2 clusters and two GaCl4 clusters. In each Ga2Sb7(S4Cl5)2 cluster, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.23 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.24 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.65–3.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. There are one shorter (2.40 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.57 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.61 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. There are one shorter (2.42 Å) and one longer (3.28 Å) Sb–Cl bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on In2Te9RuCl8 by Materials Project

RuIn2Te9Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru2+ is bonded in an octahedral geometry to six Te atoms. There are a spread of Ru–Te bond distances ranging from 2.67–2.69 Å. In3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.39–2.41 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to two equivalent Te and two equivalent Cl1- atoms. Both Te–Te bond lengths are 2.78 Å. Both Te–Cl bond lengths are 3.78 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ru2+, two Te, and two Cl1- atoms. The Te–Te bond length is 2.88 Å. There are one shorter (3.58 Å) and one longer (3.61 Å) Te–Cl bond lengths. In the third Te site, Te is bonded in a 3-coordinate geometry to one Ru2+ and two Te atoms. The Te–Te bond length is 2.78 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.78 Å. There are a spread of Te–Cl bond distances ranging from 3.23–3.63 Å. In the fifth Te site, Te is bonded in a 4-coordinate geometry to one Ru2+, two Te, and one Cl1- atom. The Te–Te bond length is 2.88 Å. The Te–Cl bond length is 3.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and two Te atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and three Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TbCl6 by Materials Project

Rb3TbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.53–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.70 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 3.29–3.73 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.64–2.67 Å. In the second Tb3+ site, Tb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.65–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Tb3+ atom to form distorted face-sharing ClRb4Tb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Tb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBi2Se2BrCl4 by Materials Project

AlBi2Se2BrCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.16–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three Se2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–2.83 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.19–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Se2-, two Br1-, and one Cl1- atom. There are one shorter (2.82 Å) and two longer (2.83 Å) Bi–Se bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.72 Å) and one longer (3.74 Å) Se–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.60 Å. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KICl2O by Materials Project

KOICl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.19 Å. O is bonded in a bent 120 degrees geometry to two equivalent I atoms. Both O–I bond lengths are 2.10 Å. I is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both I–Cl bond lengths are 2.63 Å. Cl is bonded to three equivalent K and one I atom to form a mixture of edge and corner-sharing ClK3I trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsSeS3Cl4 by Materials Project

OsSeS3Cl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.24–2.29 Å. There are a spread of Os–Cl bond distances ranging from 2.40–2.44 Å. In the second Os6+ site, Os6+ is bonded to three S2- and two Cl1- atoms to form edge-sharing OsS3Cl2 square pyramids. There are one shorter (2.24 Å) and two longer (2.27 Å) Os–S bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Os–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.84 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Se–S bond distances ranging from 2.24–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Se4+, one S2-, and four Cl1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–Cl bond distances ranging from 3.41–3.80 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Se4+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Os6+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Os6+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one S2- atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+, one Se4+, and one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3HoCl6 by Materials Project

Rb3HoCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.53–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.68 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 3.29–3.71 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.65 Å) Ho–Cl bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.64 Å) and four longer (2.66 Å) Ho–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Hg3Cl8 by Materials Project

Hg3Ga2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to two Hg1+ and four Cl1- atoms to form distorted HgHg2Cl4 octahedra that share corners with four GaCl4 tetrahedra and an edgeedge with one HgHg2Cl4 octahedra. There are one shorter (2.65 Å) and one longer (2.67 Å) Hg–Hg bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.58–3.68 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one Hg1+ and one Cl1- atom. The Hg–Cl bond length is 2.56 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.60–3.55 Å. There are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one HgHg2Cl4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.30 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with three equivalent HgHg2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.27 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to three Hg1+ and one Ga+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga+2.50+ atom.

36 MATERIALS SCIENCE↗