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DOE OSTI2020

Materials Data on Li2Fe(Si2O5)3 by Materials Project

Li2Fe(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in an L-shaped geometry to two equivalent O atoms. Both Li–O bond lengths are 1.93 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. All Li–O bond lengths are 1.97 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Cl3O4)2 by Materials Project

Ta3(O2Cl3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ta3(O2Cl3)2 clusters. In each Ta3(O2Cl3)2 cluster, there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.53 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Cl atoms. Both Ta–O bond lengths are 1.75 Å. There are a spread of Ta–Cl bond distances ranging from 2.50–2.88 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.44–2.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a single-bond geometry to one Ta atom. In the fourth O site, O is bonded in a single-bond geometry to one Ta atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two Ta atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ta atom. In the sixth Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiI by Materials Project

BiI crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four BiI ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. In the second Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH18RuN6(ClO2)4 by Materials Project

Rb(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Rb(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All 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+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Rb(O2Cl)4 sheet, Rb1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Rb–O bond lengths are 3.03 Å. Both Rb–Cl bond lengths are 3.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and 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 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rb1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2FeAs2O by Materials Project

Ho2FeAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ho2FeAs2O ribbon oriented in the (0, 0, 1) direction. Ho3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Ho–As bond length is 2.98 Å. The Ho–O bond length is 2.00 Å. Fe2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.47 Å. As3- is bonded in a linear geometry to one Ho3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C7SeNF5 by Materials Project

C4NSeF2(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twenty-four fluoromethane molecules and six C4NSeF2 ribbons oriented in the (0, 1, 0) direction. In two of the C4NSeF2 ribbons, there are four inequivalent C+1.43+ sites. In the first C+1.43+ site, C+1.43+ is bonded in a 3-coordinate geometry to two C+1.43+ and one Se2- atom. Both C–C bond lengths are 1.40 Å. The C–Se bond length is 1.93 Å. In the second C+1.43+ site, C+1.43+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. In the third C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. N3- is bonded in a single-bond geometry to one C+1.43+ and two equivalent Se2- atoms. There are one shorter (2.93 Å) and one longer (3.47 Å) N–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to two C+1.43+, two equivalent N3-, and two F1- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Se–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. In four of the C4NSeF2 ribbons, there are four inequivalent C+1.43+ sites. In the first C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C+1.43+ site, C+1.43+ is bonded in a 3-coordinate geometry to two C+1.43+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C+1.43+ site, C+1.43+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. In the fourth C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. N3- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. The N–Se bond length is 2.94 Å. Se2- is bonded in a 3-coordinate geometry to two C+1.43+ and one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li47Cu7N18 by Materials Project

Li47Cu7N18 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Li–N bond length. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.91 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the eighth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.17 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.21 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.16 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are twenty-four 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. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twentieth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. In the twenty-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 twenty-second 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 twenty-third 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 twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photodissociation of dicarbon: How nature breaks an unusual multiple bond

The dicarbon molecule (C2) is found in flames, comets, stars, and the diffuse interstellar medium. In comets, it is responsible for the green color of the coma, but it is not found in the tail. It has long been held to photodissociate in sunlight with a lifetime precluding observation in the tail, but the mechanism was not known. Here we directly observe photodissociation of C 2 . From the speed of the recoiling carbon atoms, a bond dissociation energy of 602.804(29) kJ∙mol -1 is determined, with an uncertainty comparable to its more experimentally accessible N 2 and O 2 counterparts. The value is within 0.03 kJ∙mol -1 of high-level quantum theory. This work shows that, to break the quadruple bond of C 2 using sunlight, the molecule must absorb two photons and undergo two “forbidden” transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CsH18RuN6(ClO2)4 by Materials Project

Cs(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All 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+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.16 Å. Both Cs–Cl bond lengths are 3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe3(BO3)4 by Materials Project

GdFe3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Gd–O bond lengths are 2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAs2Xe5F22 by Materials Project

BaAs2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaAs2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaAs2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.78–3.07 Å. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.78 Å) and two longer (1.79 Å) As–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ba and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4SeS by Materials Project

Ta2SeTa2S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta2S sheet oriented in the (0, 0, 1) direction and one Ta2Se sheet oriented in the (0, 0, 1) direction. In the Ta2S sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one S atom. The Ta–S bond length is 2.66 Å. S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the Ta2Se sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.69 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one Se atom. The Ta–Se bond length is 2.91 Å. Se is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH12(SeO7)2 by Materials Project

Rb2MgH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.11 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.41 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. There are six 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and 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 O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WS2(NCl)3 by Materials Project

WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS3(NCl4)2 by Materials Project

MoNSCl6NS2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoNSCl6 clusters and four NS2Cl2 clusters. In each MoNSCl6 cluster, Mo6+ is bonded in a distorted octahedral geometry to one N4+ and five Cl1- atoms. The Mo–N bond length is 1.80 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.50 Å. N4+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.10 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In each NS2Cl2 cluster, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. 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 single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH18OsN6(ClO2)4 by Materials Project

K(O2Cl)4OsN6H18 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three OsN6H18 clusters and three K(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each OsN6H18 cluster, Os3+ is bonded in an octahedral geometry to six equivalent N+0.33- atoms. All Os–N bond lengths are 2.13 Å. N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All 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+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In each K(O2Cl)4 sheet, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.95 Å. Both K–Cl bond lengths are 3.44 Å. There are two 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 distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Co29(Si2B5)2 by Materials Project

CoGd3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Gd3Co28(B5Si2)2 framework. In the Gd3Co28(B5Si2)2 framework, there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Gd–Si bond lengths are 3.20 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Gd–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.10 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.13 Å. The Co–Si bond length is 2.33 Å. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.68 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.07–2.11 Å. The Co–Si bond length is 2.35 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.54 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 1.97 Å. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Gd3+ and nine Co+1.28+ atoms.

36 MATERIALS SCIENCE↗