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DOE OSTI2020

Materials Data on AsIF12 by Materials Project

AsF6IF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four IF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six equivalent F atoms. All As–F bond lengths are 1.78 Å. F is bonded in a single-bond geometry to one As atom. In each IF6 cluster, I is bonded in an octahedral geometry to six equivalent F atoms. All I–F bond lengths are 1.83 Å. F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSn(ClO)6 by Materials Project

NiO6SnCl6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three NiO6 clusters and three SnCl6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.95 Å. O is bonded in a single-bond geometry to one Ni atom. In each SnCl6 cluster, Sn is bonded in an octahedral geometry to six equivalent Cl atoms. All Sn–Cl bond lengths are 2.47 Å. Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNi(OF)6 by Materials Project

ZrF6NiO6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three NiO6 clusters and three ZrF6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.84 Å. O is bonded in a single-bond geometry to one Ni atom. In each ZrF6 cluster, Zr is bonded in an octahedral geometry to six equivalent F atoms. All Zr–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe2OF10 by Materials Project

(XeF2)4(AsF6)2O2 crystallizes in the tetragonal I4/mcm space group. The structure is zero-dimensional and consists of four water molecules, four AsF6 clusters, and eight XeF2 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six equivalent F atoms. All As–F bond lengths are 1.78 Å. F is bonded in a single-bond geometry to one As atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH4PbI3O2 by Materials Project

KPbH2OI3H2O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one KPbH2OI3 framework. In the KPbH2OI3 framework, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and six I1- atoms. Both K–O bond lengths are 2.86 Å. There are a spread of K–I bond distances ranging from 3.72–4.08 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.07–3.50 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 0.99 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 two equivalent K1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing IK4Pb square pyramids. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SNClO by Materials Project

NSOCl is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.03 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.18 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the sixth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. In the eighth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.17 Å. In the tenth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.96 Å) and two longer (2.02 Å) Sn–O bond length. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the twelfth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeS2 by Materials Project

Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and two S atoms. The Zr–Fe bond length is 2.97 Å. There are one shorter (2.80 Å) and one longer (2.94 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four S atoms. The Zr–Fe bond length is 3.23 Å. All Zr–S bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Fe and one S atom. Both Zr–Fe bond lengths are 2.60 Å. The Zr–S bond length is 2.84 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent S atoms. Both Zr–Fe bond lengths are 2.64 Å. Both Zr–S bond lengths are 2.76 Å. In the fifth Zr site, Zr is bonded to two equivalent Fe and three S atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. Both Zr–Fe bond lengths are 2.63 Å. There are one shorter (2.68 Å) and two longer (2.74 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three S atoms. The Zr–Fe bond length is 3.13 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Zr–S bond lengths. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Zr atoms. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NCl6 by Materials Project

Nd3NCl6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Nd–N bond length is 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.79–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and six Cl1- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–Cl bond distances ranging from 2.80–3.02 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Nd–N bond lengths are 2.38 Å. There are a spread of Nd–Cl bond distances ranging from 2.78–3.23 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent ClNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with three equivalent NNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12SO10 by Materials Project

(MgH11SO8)2H2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen molecules; eight hydrogen peroxide molecules; and two MgH11SO8 sheets oriented in the (-1, 0, 2) direction. In each MgH11SO8 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to two equivalent H1+ and four O2- atoms. Both Mg–H bond lengths are 2.34 Å. There are two shorter (2.01 Å) and two longer (2.06 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Mg–O bond length. There are eleven 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2H16SN3(O2F3)3 by Materials Project

Zr2H4S(O2F3)3(NH4)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of twelve ammonium molecules and one Zr2H4S(O2F3)3 sheet oriented in the (0, 0, 1) direction. In the Zr2H4S(O2F3)3 sheet, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.27 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12ZnS19 by Materials Project

ZnAl12S19 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Zn–S bond lengths are 3.22 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent AlS6 octahedra, corners with three equivalent AlS4 tetrahedra, a cornercorner with one AlS5 trigonal bipyramid, and edges with five AlS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–S bond distances ranging from 2.33–2.51 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.28 Å) and three longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent AlS6 octahedra, corners with three equivalent AlS5 trigonal bipyramids, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.37 Å) and three longer (2.46 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.42 Å. In the fifth Al3+ site, Al3+ is bonded to five S2- atoms to form corner-sharing AlS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.25 Å) and two longer (2.65 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Zn2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAsF7 by Materials Project

Sn3As2F15AsF6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of three AsF6 clusters and three Sn3As2F15 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As5+ atom. In each Sn3As2F15 cluster, Sn2+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Sn–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (1.79 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ClO4)4 by Materials Project

Ce(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Ce(O4Cl)4 clusters. Ce is bonded to eight O atoms to form distorted CeO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.37–2.42 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSi2HO5 by Materials Project

CsSi2HO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.23 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.22 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12C4S3O8 by Materials Project

US3O8(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen methane molecules and two US3O8 ribbons oriented in the (1, 0, 0) direction. In each US3O8 ribbon, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and an edgeedge with one UO7 pentagonal bipyramid. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Fe3 by Materials Project

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Zn bond distances ranging from 2.55–2.79 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. The Fe–Fe bond length is 2.58 Å. There are a spread of Fe–Zn bond distances ranging from 2.60–2.62 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.09 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the fourth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and six Zn atoms. Both Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and seven Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and nine Zn atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Fe and nine Zn atoms. The Zn–Zn bond length is 2.61 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuH12(SO7)2 by Materials Project

K2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Cu2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗