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DOE OSTI2020

Materials Data on LiTm2Cl5 by Materials Project

LiTm2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Cl bond distances ranging from 2.41–2.81 Å. Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.56–3.17 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent ClLiTm3 tetrahedra, edges with two equivalent ClLiTm3 tetrahedra, and edges with two equivalent ClTm4 trigonal pyramids. In the second Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Tm atoms. In the third Cl site, Cl is bonded to one Li and three equivalent Tm atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent ClLiTm3 tetrahedra, corners with four equivalent ClTm4 trigonal pyramids, edges with two equivalent ClLiTm3 tetrahedra, and an edgeedge with one ClTm4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge3Cl2 by Materials Project

La3Ge3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four Ge and four Cl atoms. There are two shorter (3.09 Å) and two longer (3.16 Å) La–Ge bond lengths. There are one shorter (2.91 Å) and three longer (3.04 Å) La–Cl bond lengths. In the second La site, La is bonded in a 1-coordinate geometry to eight Ge and one Cl atom. There are a spread of La–Ge bond distances ranging from 3.17–3.29 Å. The La–Cl bond length is 3.05 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Ge and three equivalent Cl atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.43 Å. There are two shorter (3.09 Å) and one longer (3.19 Å) La–Cl bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. The Ge–Ge bond length is 2.60 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four La atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. In the second Cl site, Cl is bonded to four La atoms to form a mixture of distorted edge and corner-sharing ClLa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Cl2O5 by Materials Project

Bi4O5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.73 Å. Both Bi–Cl bond lengths are 3.15 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. Both Bi–Cl bond lengths are 3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.34 Å. There are two shorter (3.19 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. Both Bi–Cl bond lengths are 3.22 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. Both Bi–Cl bond lengths are 3.08 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.33 Å. There are two shorter (3.13 Å) and two longer (3.18 Å) Bi–Cl bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.45 Å. Both Bi–Cl bond lengths are 3.18 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. Both Bi–Cl bond lengths are 3.23 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.33 Å. There are two shorter (3.09 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Bi–O bond lengths. There are two shorter (3.25 Å) and two longer (3.34 Å) Bi–Cl bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.85 Å. Both Bi–Cl bond lengths are 3.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sn5Cl12 by Materials Project

K2Sn5Cl12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent SnCl4 trigonal pyramids. There are a spread of K–Cl bond distances ranging from 3.04–3.40 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.67 Å. In the third 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 3.12–3.72 Å. In the fourth 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 3.11–3.64 Å. There are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form SnCl4 trigonal pyramids that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Sn–Cl bond distances ranging from 2.47–2.89 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.48–2.98 Å. In the third Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form corner-sharing SnCl4 trigonal pyramids. There are a spread of Sn–Cl bond distances ranging from 2.56–2.88 Å. In the fourth Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form corner-sharing SnCl4 trigonal pyramids. There are two shorter (2.54 Å) and two longer (2.95 Å) Sn–Cl bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.50–3.20 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.47–3.14 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.50–2.80 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one K1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to two K1+ and two equivalent Sn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one K1+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Sn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr2Cl6 by Materials Project

NaPr2Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Cl atoms. There are four shorter (2.94 Å) and two longer (2.95 Å) Na–Cl bond lengths. Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–3.11 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ClO2)3 by Materials Project

Pr(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.62 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.56 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O19Cl2O2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Ca3B5O19Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3B5O19Cl2 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.69 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.59 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 1.89 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VCl5O4 by Materials Project

Cs2VO4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.34–3.67 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.84 Å. Both V–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to one V atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one V atom. In the second Cl site, Cl is bonded in a see-saw-like geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9ThCl22 by Materials Project

Sr9ThCl22 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve Cl1- atoms to form SrCl12 cuboctahedra that share corners with four equivalent SrCl12 cuboctahedra, corners with sixteen equivalent ClSr3ThCl2 tetrahedra, and edges with eight equivalent ClSr3ThCl2 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.27–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.14 Å. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Sr2+, one Th4+, and two Cl1- atoms to form distorted ClSr3ThCl2 tetrahedra that share corners with two equivalent SrCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, an edgeedge with one SrCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr3ThCl2 tetrahedra. The Cl–Cl bond length is 3.14 Å. In the fifth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.64–3.05 Å. The Ba–Cl bond length is 3.38 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O and four Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.67 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Ba and one O atom. In the second Cl site, Cl is bonded to four Ba atoms to form distorted corner-sharing ClBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU2Cl6 by Materials Project

NaU2Cl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.89–2.91 Å. U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.92–3.08 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr(ClO)4 by Materials Project

RbPr(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Rb–O bond lengths. There are two shorter (3.22 Å) and two longer (3.61 Å) Rb–Cl bond lengths. Pr is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Pr–O bond lengths are 2.42 Å. There are two shorter (2.72 Å) and two longer (3.04 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Pr and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgN(ClO2)3 by Materials Project

MgN(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgN(O2Cl)3 sheets oriented in the (1, 0, 0) direction. Mg is bonded to four O and two equivalent Cl atoms to form corner-sharing MgCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.45 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.42 Å. N is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both N–Cl bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Mg atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(ClO2)3 by Materials Project

Er(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Er(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a distorted octahedral geometry to six O atoms. All Er–O bond lengths are 2.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mg2Br3(ClO4)3 by Materials Project

K2Mg2Br3(O4Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted square co-planar geometry to two equivalent Br and two equivalent Cl atoms. There are one shorter (3.33 Å) and one longer (3.46 Å) K–Br bond lengths. Both K–Cl bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O, two equivalent Br, and four Cl atoms. Both K–O bond lengths are 2.66 Å. Both K–Br bond lengths are 3.27 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cl atoms. There is one shorter (1.68 Å) and one longer (2.01 Å) O–Cl bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.86 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms. In the second Br site, Br is bonded in a 1-coordinate geometry to one K and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU2Cl2O9 by Materials Project

KU2O9Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KU2O9Cl2 sheet oriented in the (0, 0, 1) direction. K is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of K–O bond distances ranging from 2.85–3.40 Å. There are one shorter (3.50 Å) and one longer (3.51 Å) K–Cl bond lengths. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of U–O bond distances ranging from 1.83–3.12 Å. There are one shorter (2.65 Å) and one longer (2.84 Å) U–Cl bond lengths. In the second U site, U is bonded in a 6-coordinate geometry to six O and one Cl atom. There are a spread of U–O bond distances ranging from 1.85–2.32 Å. The U–Cl bond length is 2.93 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two U atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one K and two U atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one K and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnHCl3 by Materials Project

KZnHCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with six equivalent KCl6 pentagonal pyramids and corners with six equivalent ZnHCl3 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.20–3.37 Å. Zn is bonded to one H and three Cl atoms to form ZnHCl3 tetrahedra that share corners with six equivalent KCl6 pentagonal pyramids. The Zn–H bond length is 1.73 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4B10Cl2O19 by Materials Project

Ba4B10O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. There are one shorter (3.14 Å) and one longer (3.19 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to seven O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. There are one shorter (3.06 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ba atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Ba and one O atom.

36 MATERIALS SCIENCE↗