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DOE OSTI2020

Materials Data on Sc11Ru4 by Materials Project

Sc11Ru4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ru clusters and one Sc16Ru7 framework. In each Sc6Ru cluster, Sc is bonded in a single-bond geometry to one Ru atom. The Sc–Ru bond length is 2.65 Å. Ru is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ru7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing ScRu4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.97 Å) Sc–Ru bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ru atoms. All Sc–Ru bond lengths are 2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ru site, Ru is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr11Os4 by Materials Project

Zr11Os4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Zr6Os clusters and one Zr16Os7 framework. In each Zr6Os cluster, Zr is bonded in a single-bond geometry to one Os atom. The Zr–Os bond length is 2.72 Å. Os is bonded in an octahedral geometry to six equivalent Zr atoms. In the Zr16Os7 framework, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four Os atoms to form a mixture of distorted edge and corner-sharing ZrOs4 tetrahedra. There are one shorter (2.74 Å) and three longer (3.00 Å) Zr–Os bond lengths. In the second Zr site, Zr is bonded in a trigonal planar geometry to three equivalent Os atoms. All Zr–Os bond lengths are 2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn(H3O2)3 by Materials Project

NaZn(H3O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaZn(H3O2)3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. There are nine 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. 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 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 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 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH9O5 by Materials Project

NaH7O4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four water molecules and two NaH7O4 ribbons oriented in the (0, 1, 0) direction. In each NaH7O4 ribbon, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH5O3 by Materials Project

CsH5O3 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two CsH5O3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Cs–H bond length is 3.10 Å. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 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 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 Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 1.00 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru6C18SO20 by Materials Project

(Ru)2Ru4H2SO2(CO)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4H2SO2 clusters. In each Ru4H2SO2 cluster, there are four inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.49 Å. The Ru–O bond length is 2.17 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.51 Å. The Ru–O bond length is 2.15 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.48 Å. The Ru–O bond length is 2.17 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.52 Å. The Ru–O bond length is 2.15 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 0.99 Å. S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H20CO13 by Materials Project

(Na(H2O)5)2CO3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four carbonic acid molecules and four Na(H2O)5 clusters. In each Na(H2O)5 cluster, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. There are twenty 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 O2- atom. The H–O bond length is 0.98 Å. 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. In the seventh 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 eighth 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 ninth 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 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 1.00 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 0.99 Å. In the fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH4(BrO4)2 by Materials Project

CdH4(O4Br)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdH4(O4Br)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to seven O2- atoms to form distorted corner-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.34–2.65 Å. There are 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.69 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4H5 by Materials Project

B4H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B13H17 clusters. In each B13H17 cluster, there are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.91 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.32 Å. In the fifth B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the seventh B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the eighth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the ninth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the tenth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eleventh B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the twelfth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the thirteenth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are seventeen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a single-bond geometry to one B atom. In the twelfth H site, H is bonded in a single-bond geometry to one B atom. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom. In the fourteenth H site, H is bonded in a single-bond geometry to one B atom. In the fifteenth H site, H is bonded in a single-bond geometry to one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventeenth H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1986

The importance of atomic and molecular correlation on the bonding in transition metal compounds

The determination of accurate spectroscopic parameters for molecular systems containing transition metal atoms is shown to require extensive data sets and a high level correlation treatment, and techniques and their limitations are considered. Extensive results reported on the transition metal atoms, hydrides, oxides, and dimers makes possible the design of a calculation to correctly describe the mixing of different atomic asymptotes, and to give a correct balance between molecular bonding and exchange interactions. Examples considered include the dipole moment of the 2Delta state of NiH, which can help determine the mixture of 3d(8)4s(2) and 3d(9)4s(1) in the NiH wavefunction, and the bonding in CrO, where an equivalent description of the relative energies associated with the Cr 3d-3d atomic exchange and the Cr-O bond is important.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2020

Materials Data on Ta11(Co52B15)2 by Materials Project

Ta11(Co52B15)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.44 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four Co atoms. All Ta–Co bond lengths are 2.44 Å. In the third Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve Co atoms. All Ta–Co bond lengths are 2.58 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. In the second Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.52 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Co–B bond lengths. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the fourth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.52 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.48 Å. Both Co–B bond lengths are 2.09 Å. In the sixth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the seventh Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.48 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Co–B bond lengths. In the eighth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the ninth Co site, Co is bonded in a 2-coordinate geometry to one Ta and two B atoms. Both Co–B bond lengths are 2.09 Å. In the tenth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the eleventh Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the twelfth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.07 Å) and one longer (2.08 Å) Co–B bond lengths. In the thirteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fourteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are one shorter (2.07 Å) and two longer (2.08 Å) Co–B bond lengths. In the sixteenth Co site, Co is bonded in a cuboctahedral geometry to twelve Co atoms. There are seven inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the fifth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the sixth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B24N4O by Materials Project

(B)10NB3B7N2B4NO crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of forty boron molecules, four triborylamine molecules, four B4NO clusters, and four B7N2 clusters. In each B4NO cluster, there are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a bent 120 degrees geometry to one N+2.50- and one O2- atom. The B–N bond length is 1.48 Å. The B–O bond length is 1.41 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.50 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.48 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.49 Å. N+2.50- is bonded in a trigonal planar geometry to three B+0.50+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two B+0.50+ atoms. In each B7N2 cluster, there are seven inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.55 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a water-like geometry to two N+2.50- atoms. There is one shorter (1.54 Å) and one longer (1.57 Å) B–N bond length. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.53 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.63 Å. In the seventh B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.65 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form corner-sharing NB4 tetrahedra. In the second N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form distorted corner-sharing NB4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgS2(NO3)2 by Materials Project

HgSO3N2SO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfur trioxide molecules, and four HgSO3 clusters. In each HgSO3 cluster, Hg2+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 3.01 Å. S2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are three 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 distorted single-bond geometry to one Hg2+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16AuC6S2N4ClO4 by Materials Project

AuC6H16(N2S)2ClO4 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four AuC6H16(N2S)2 clusters and four ClO4 clusters. In each AuC6H16(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.74 Å. In the second C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- 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. S2- is bonded in a water-like geometry to one Au1+ and one C+1.33+ atom. In each ClO4 cluster, 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SN2O3 by Materials Project

N2(NSO3)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight NSO3 clusters. In each NSO3 cluster, N4+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.66 Å. S2- is bonded in a tetrahedral geometry to one N4+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three 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. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8SO8 by Materials Project

MgH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgH8SO8 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are eight 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 0.99 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 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 0.98 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. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. 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 distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5ClO2 by Materials Project

(H2O)2HCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.14 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.29 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5BrO2 by Materials Project

(H2O)2HBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.26 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗