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DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2C(OCl2)3(HSeOCl)2(SeCl3)2Cl2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two molecular chlorine molecules; four HSeOCl clusters; four SeCl3 clusters; and one Ti2C(OCl2)3 sheet oriented in the (0, 1, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.83 Å. The Se–Cl bond length is 2.50 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Se3+ atom. In each SeCl3 cluster, Se3+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. The Cl–Cl bond length is 2.30 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Se3+ and one Cl1- atom. The Cl–Cl bond length is 2.32 Å. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. In the Ti2C(OCl2)3 sheet, Ti4+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Ti–O bond length is 2.71 Å. There are a spread of Ti–Cl bond distances ranging from 2.15–2.47 Å. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Ti4+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH22N7(ClO2)4 by Materials Project

(CoN3H6O4Cl)2(NH4)2(N3H12Cl)2(ClO4)2Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, two ClO4 clusters, two CoN3H6O4Cl clusters, and two N3H12Cl clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each CoN3H6O4Cl cluster, Co3+ is bonded to three N+0.71- and one O2- atom to form CoN3O tetrahedra that share a cornercorner with one ClO4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.94 Å) Co–N bond length. The Co–O bond length is 2.03 Å. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal planar geometry to one Co3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O tetrahedra. In each N3H12Cl cluster, there are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 2.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr20AlSi19N33Cl2O19 by Materials Project

Pr20AlSi19N33O19Cl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Pr sites. In the first Pr site, Pr is bonded to five N and three O atoms to form distorted PrN5O3 hexagonal bipyramids that share corners with two PrN3O4 pentagonal bipyramids, an edgeedge with one PrN5O3 hexagonal bipyramid, an edgeedge with one AlN2O2 tetrahedra, and edges with five SiN4 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.53–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.58–2.62 Å. In the second Pr site, Pr is bonded to three N and four O atoms to form distorted PrN3O4 pentagonal bipyramids that share corners with two equivalent PrN5O3 hexagonal bipyramids, a cornercorner with one SiN3O tetrahedra, an edgeedge with one AlN2O2 tetrahedra, and edges with three SiN3O tetrahedra. There are one shorter (2.45 Å) and two longer (2.59 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.45–2.86 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to six N, two equivalent O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.49–3.10 Å. Both Pr–O bond lengths are 2.71 Å. The Pr–Cl bond length is 3.23 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–O bond distances ranging from 2.45–2.75 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to three N, four O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.55–2.66 Å. There are a spread of Pr–O bond distances ranging from 2.36–2.87 Å. The Pr–Cl bond length is 3.16 Å. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to six N and two equivalent O atoms. There are a spread of Pr–N bond distances ranging from 2.40–3.06 Å. Both Pr–O bond lengths are 2.71 Å. In the seventh Pr site, Pr is bonded to three N and four O atoms to form distorted PrN3O4 pentagonal bipyramids that share corners with two equivalent PrN5O3 hexagonal bipyramids, a cornercorner with one SiN4 tetrahedra, an edgeedge with one AlN2O2 tetrahedra, and edges with three SiN2O2 tetrahedra. There are one shorter (2.46 Å) and two longer (2.63 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.71 Å. In the eighth Pr site, Pr is bonded in a 8-coordinate geometry to four N and four O atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.47–2.59 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.47–2.63 Å. There are two shorter (2.46 Å) and one longer (2.68 Å) Pr–O bond lengths. In the tenth Pr site, Pr is bonded in a 9-coordinate geometry to six N, two equivalent O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.51–3.16 Å. Both Pr–O bond lengths are 2.69 Å. The Pr–Cl bond length is 3.17 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.49–2.70 Å. There are a spread of Pr–O bond distances ranging from 2.41–2.48 Å. In the twelfth Pr site, Pr is bonded in a 8-coordinate geometry to five N, two O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.37–2.78 Å. Both Pr–O bond lengths are 2.45 Å. The Pr–Cl bond length is 3.20 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to six N and two equivalent O atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.04 Å. Both Pr–O bond lengths are 2.72 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to five N and two O atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.62 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Pr–O bond lengths. Al is bonded to two equivalent N and two O atoms to form AlN2O2 tetrahedra that share corners with two equivalent SiN3O tetrahedra, edges with two equivalent PrN5O3 hexagonal bipyramids, and edges with two PrN3O4 pentagonal bipyramids. Both Al–N bond lengths are 1.82 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra, corners with two SiN3O tetrahedra, an edgeedge with one PrN5O3 hexagonal bipyramid, and an edgeedge with one PrN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN4 tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si site, Si is bonded to two equivalent N and two O atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN3O tetrahedra and edges with two PrN3O4 pentagonal bipyramids. Both Si–N bond lengths are 1.71 Å. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.76 Å. The Si–O bond length is 1.68 Å. In the sixth Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.71 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the seventh Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.68 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one PrN3O4 pentagonal bipyramid and corners with two equivalent SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one PrN3O4 pentagonal bipyramid, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent PrN5O3 hexagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the tenth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.68 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. There are twenty inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the second N site, N is bonded to two Pr and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing NPr2Si2 tetrahedra. In the third N site, N is bonded in a 5-coordinate geometry to three Pr, one Al, and one Si atom. In the fourth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share corners with three NPr2Si2 tetrahedra, corners with three OPr3Si tetrahedra, and a cornercorner with one NPr2Si2 trigonal pyramid. In the fifth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share corners with two OPr3Si tetrahedra, corners with four NPr3Si tetrahedra, and a cornercorner with one NPr2Si2 trigonal pyramid. In the sixth N site, N is bonded in a distorted linear geometry to three Pr and two Si atoms. In the seventh N site, N is bonded to two Pr and two equivalent Si atoms to form distorted NPr2Si2 tetrahedra that share corners with two equivalent OPr3Si tetrahedra, corners with six NPr2Si2 trigonal pyramids, and an edgeedge with one NPr2Si2 tetrahedra. In the eighth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the ninth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the tenth N site, N is bonded to two Pr and two equivalent Si atoms to form distorted NPr2Si2 tetrahedra that share corners with six NPr2Si2 trigonal pyramids, an edgeedge with one NPr2Si2 tetrahedra, and edges with two equivalent OPr3Si tetrahedra. In the eleventh N site, N is bonded to four Pr and one Si atom to form distorted NPr4Si square pyramids that share corners with two equivalent NPr3Si2 trigonal bipyramids, a cornercorner with one OPr3Al trigonal pyramid, corners with two equivalent NPr2Si2 trigonal pyramids, edges with four OPr3Si tetrahedra, edges with two equivalent NPr3Si2 trigonal bipyramids, and an edgeedge with one NPr3Si trigonal pyramid. In the twelfth N site, N is bonded to three Pr and two Si atoms to form distorted NPr3Si2 trigonal bipyramids that share a cornercorner with one NPr4Si square pyramid, a cornercorner with one NPr3Si tetrahedra, corners with two OPr3Si tetrahedra, a cornercorner with one NPr3Si trigonal pyramid, an edgeedge with one NPr4Si square pyramid, edges with two OPr3Si tetrahedra, an edgeedge with one NPr3Si2 trigonal bipyramid, an edgeedge with one NPr2Si2 trigonal pyramid, and an edgeedge with one OPr3Si trigonal pyramid. In the thirteenth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share a cornercorner with one NPr4Si square pyramid, corners with three OPr3Si tetrahedra, corners with four NPr2Si2 tetrahedra, a cornercorner with one NPr2Si2 trigonal pyramid, an edgeedge with one OPr3Si tetrahedra, and an edgeedge with one NPr3Si2 trigonal bipyramid. In the fourteenth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share a cornercorner with one NPr4Si square pyramid, corners with three OPr3Si tetrahedra, corners with four NPr2Si2 tetrahedra, a cornercorner with one NPr2Si2 trigonal pyramid, and an edgeedge with one NPr3Si2 trigonal bipyramid. In the fifteenth N site, N is bonded to three Pr and two Si atoms to form distorted NPr3Si2 trigonal bipyramids that share a cornercorner with one NPr4Si square pyramid, a cornercorner with one NPr3Si tetrahedra, corners with two OPr3Si tetrahedra, corners with two OPr3Al trigonal pyramids, an edgeedge with one NPr4Si square pyramid, an edgeedge with one NPr3Si tetrahedra, an edgeedge with one NPr3Si2 trigonal bipyramid, and edges with two NPr3Si trigonal pyramids. In the sixteenth N site, N is bonded to three Pr and one Si atom to form distorted NPr3Si trigonal pyramids that share corners with two equivalent OPr3Si tetrahedra, corners with two equivalent NPr3Si2 trigonal bipyramids, an edgeedge with one NPr4Si square pyramid, edges with two equivalent NPr3Si2 trigonal bipyramids, and an edgeedge with one OPr3Al trigonal pyramid. In the seventeenth N site, N is bonded to four Pr and one Si atom to form distorted NPr4Si square pyramids that share corners with two equivalent OPr3Si tetrahedra, corners with two equivalent NPr3Si2 trigonal bipyramids, corners with two equivalent NPr2Si2 trigonal pyramids, edges with two equivalent NPr3Si tetrahedra, edges with two equivalent OPr3Si tetrahedra, edges with two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr16Si16N27Cl3O14 by Materials Project

Pr16Si16N27O14Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to three N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.27–2.65 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.48–2.61 Å. There are a spread of Pr–O bond distances ranging from 2.38–2.45 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.55 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.37 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to six N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.09 Å. There are one shorter (2.46 Å) and one longer (2.80 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four N3- and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.39–2.64 Å. The Pr–Cl bond length is 3.25 Å. In the sixth Pr3+ site, Pr3+ is bonded to three N3- and one O2- atom to form distorted PrN3O trigonal pyramids that share corners with two SiN3O tetrahedra. There are two shorter (2.41 Å) and one longer (2.56 Å) Pr–N bond lengths. The Pr–O bond length is 2.30 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.32 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.20–2.50 Å. In the eighth Pr3+ site, Pr3+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Pr–N bond distances ranging from 2.41–2.84 Å. The Pr–O bond length is 2.24 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.40–2.77 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.96 Å. The Pr–Cl bond length is 3.16 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.43–2.78 Å. There are one shorter (2.37 Å) and one longer (2.62 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.95 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted pentagonal planar geometry to three N3- and two Cl1- atoms. There are a spread of Pr–N bond distances ranging from 2.31–2.55 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Pr–Cl bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two N3-, two O2-, and one Cl1- atom. There are one shorter (2.39 Å) and one longer (2.64 Å) Pr–N bond lengths. There are one shorter (2.26 Å) and one longer (2.54 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.93 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.46–2.58 Å. There are one shorter (2.38 Å) and one longer (2.55 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.00 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to three N3-, two O2-, and two Cl1- atoms. There are a spread of Pr–N bond distances ranging from 2.41–2.65 Å. There are one shorter (2.31 Å) and one longer (2.95 Å) Pr–O bond lengths. There are one shorter (3.00 Å) and one longer (3.37 Å) Pr–Cl bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.61 Å. There are one shorter (2.34 Å) and one longer (2.42 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.56–2.87 Å. There are a spread of Pr–O bond distances ranging from 2.38–2.64 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.78 Å) and one longer (2.01 Å) Si–N bond length. The Si–O bond length is 1.78 Å. In the second Si4+ site, Si4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.66 Å) and one longer (1.67 Å) Si–N bond length. The Si–O bond length is 1.61 Å. In the third Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O trigonal pyramids that share a cornercorner with one SiN3O tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. The Si–O bond length is 1.70 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.72 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the seventh Si4+ site, Si4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the tenth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded in a distorted trigonal pyramidal geometry to three N3- and one Cl1- atom. There are a spread of Si–N bond distances ranging from 1.68–1.74 Å. The Si–Cl bond length is 2.55 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one SiN4 tetrahedra, a cornercorner with one PrN3O trigonal pyramid, and a cornercorner with one SiN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.65–2.11 Å. The Si–O bond length is 1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded in a single-bond geometry to one N3- atom. The Si–N bond length is 1.84 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one PrN3O trigonal pyramid. There is two shorter (1.69 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.76 Å. In the fifteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.80 Å) and one longer (1.83 Å) Si–N bond length. The Si–O bond length is 1.74 Å. In the sixteenth Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to three N3- and one O2- atom. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.61 Å. There are twenty-seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.49 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, two Si4+, and one O2- atom. The N–O bond length is 1.46 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.52 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.44 Å. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to two Pr3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.42 Å. In the eleventh N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+ and three Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Pr3+, two Si4+, and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.49 Å. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.68 Å. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.69 Å. In the twenty-third N3- site, N3- is bonded in a distorted T-shaped geometry to one Pr3+ and two Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, two Si4+, and one O2- atom. The N–O bond length is 1.48 Å. In the twenty-sixth N3- site, N3- is bonded in a 5-coordinate geometry to two Pr3+, one Si4+, and two N3- atoms. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one N3- atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+, one Si4+, and one N3- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaCl9 by Materials Project

Sr3LaCl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids, corners with two equivalent LaCl7 pentagonal bipyramids, and edges with three SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.92–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.17 Å. In the third Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids, corners with two equivalent LaCl7 pentagonal bipyramids, an edgeedge with one SrCl7 pentagonal bipyramid, and edges with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.91–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.31 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share corners with four SrCl7 pentagonal bipyramids, an edgeedge with one LaCl7 pentagonal bipyramid, and edges with two equivalent SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.89–3.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.05 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with four SrCl7 pentagonal bipyramids and edges with three SrCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.84–3.01 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaCl9 by Materials Project

Ba3LaCl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.09–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.34 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.35 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.05 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share corners with two equivalent BaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.84–3.02 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing ClBa3La tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si8C3Cl20 by Materials Project

Si8C3Cl20 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Si8C3Cl20 clusters. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.92 Å) and one longer (1.93 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.06 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fifth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the sixth Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.95 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the seventh Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.95 Å) Si–C bond length. Both Si–Cl bond lengths are 2.04 Å. In the eighth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.91 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second C4- site, C4- is bonded in a 4-coordinate geometry to four Si4+ atoms. In the third C4- site, C4- is bonded in a tetrahedral geometry to four Si4+ atoms. There are twenty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe2OsSe4Cl3 by Materials Project

CsRe2OsSe4Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.81–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted cuboctahedral geometry to six Se2- and six Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.97–4.01 Å. There are a spread of Cs–Cl bond distances ranging from 4.20–4.24 Å. There are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the fourth Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg15(As2Cl3)4 by Materials Project

Hg(Hg7(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg7(As2Cl3)2 framework. In the Hg7(As2Cl3)2 framework, there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. All Hg–Cl bond lengths are 2.76 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. In the seventh Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.01–3.41 Å. In the eighth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and edges with six HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–88°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.01–3.40 Å. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.51 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and an edgeedge with one ClHg5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with four ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with two ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra, corners with two ClHg5 square pyramids, corners with three AsHg3As tetrahedra, and edges with three ClHg5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with five ClHg5 square pyramids, corners with four AsHg3As tetrahedra, and edges with two AsHg3As tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the fifth Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with seven ClHg5 square pyramids, corners with four AsHg3As tetrahedra, edges with two equivalent ClHg5 square pyramids, and edges with two AsHg3As tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Hg13(As2Cl3)4 by Materials Project

Hg(Hg6Cd(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg6Cd(As2Cl3)2 framework. In the Hg6Cd(As2Cl3)2 framework, there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.03–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.03–3.40 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. All Cd–Cl bond lengths are 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. There are two shorter (2.69 Å) and four longer (2.70 Å) Cd–Cl bond lengths. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.50 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbZr6BCl15 by Materials Project

CsRbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.57–3.69 Å. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.61 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.71 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–B bond length is 2.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.83 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.72 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Cs1+, two equivalent Rb1+, and two equivalent Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnCl3 by Materials Project

InSnCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.26–3.40 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.89–3.25 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.96–3.26 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.75–3.14 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.81–3.15 Å. In the third 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 2.62–3.08 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 3.05–3.10 Å. In the fifth 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 2.65–3.01 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two In1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing ClIn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH8C3S2ClO4 by Materials Project

AgC3H8S2O4Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one AgC3H8S2O4Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to three S2- and one O2- atom to form distorted AgS3O trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.62 Å. The Ag–O bond length is 2.66 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- and one O2- atom. There are a spread of Ag–S bond distances ranging from 2.57–2.69 Å. The Ag–O bond length is 2.46 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Both C–S bond lengths are 1.82 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) C–S bond length. In the third C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two C+1.33+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C+1.33+ atoms. In the third S2- site, S2- is bonded to two Ag1+ and two C+1.33+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+1.33+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one AgS3O trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5V4(ClO7)2 by Materials Project

Ba5(V2O7)2Cl2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.12 Å. There are one shorter (3.34 Å) and two longer (3.55 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with two equivalent BaCl3O9 cuboctahedra and edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.42 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are four shorter (2.82 Å) and two longer (2.88 Å) Ba–O bond lengths. There are two shorter (3.32 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and an edgeedge with one BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.20 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to three Ba2+ and three O2- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Cl3 by Materials Project

CuHg3As2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first 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 2.18–2.86 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (3.02 Å) Cu–Cl bond lengths. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with three HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.13–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra and corners with two equivalent AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 37–91°. Both Hg–As bond lengths are 2.55 Å. There are two shorter (3.32 Å) and two longer (3.42 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are two shorter (2.81 Å) and two longer (3.49 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Cl1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.51 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.55 Å. There are one shorter (2.96 Å) and one longer (3.10 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with two equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 26–91°. Both Hg–As bond lengths are 2.57 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Hg–Cl bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, a cornercorner with one ClCu2Hg4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The As–As bond length is 2.45 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one ClCu2Hg4 octahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.43 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClCu2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Cu1+ and three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form ClCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb8Cl4O7 by Materials Project

Pb8O7Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Pb+2.25+ sites. In the first Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.39 Å. There are one shorter (3.17 Å) and one longer (3.47 Å) Pb–Cl bond lengths. In the second Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.33 Å. There are a spread of Pb–Cl bond distances ranging from 3.32–3.45 Å. In the third Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.39 Å. There are one shorter (3.16 Å) and one longer (3.46 Å) Pb–Cl bond lengths. In the fourth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.36 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the fifth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.47 Å. There are a spread of Pb–Cl bond distances ranging from 3.23–3.44 Å. In the sixth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.39 Å. There are one shorter (3.25 Å) and one longer (3.42 Å) Pb–Cl bond lengths. In the seventh Pb+2.25+ site, Pb+2.25+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.61 Å. There are a spread of Pb–Cl bond distances ranging from 3.31–3.45 Å. In the eighth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.39 Å. There are a spread of Pb–Cl bond distances ranging from 3.27–3.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.25+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.25+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Pb+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.25+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb+2.25+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Pb+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKZr6BCl15 by Materials Project

CsKZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–4.05 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.53–3.64 Å. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.59 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.65 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.79 Å) Zr–Cl bond lengths. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.66 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded to six Zr+2.67+ atoms to form BZr6 octahedra that share corners with two equivalent ClCsK2Zr2 trigonal bipyramids. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Cs1+, two equivalent K1+, and two equivalent Zr+2.67+ atoms to form distorted ClCsK2Zr2 trigonal bipyramids that share corners with two equivalent BZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo6H2Cl14O by Materials Project

Rb2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.39–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Rb–O bond length is 2.86 Å. There are a spread of Rb–Cl bond distances ranging from 3.32–3.43 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.42–2.53 Å. In the second Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.54 Å. In the fourth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.53 Å) Mo–Cl bond lengths. In the fifth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗