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All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Correlation of materials properties with the atomic density concept

Based on the hypothesis that the number of atoms per unit volume, accurately calculable for any substance of known real density and chemical composition, various characterizing parameters (energy levels of electrons interacting among atoms of the same or different kinds, atomic mass, bond intensity) were chosen for study. A multiple exponential equation was derived to express the relationship. Various properties were examined, and correlated with the various parameters. Some of the properties considered were: (1) heat of atomization, (2) boiling point, (3) melting point, (4) shear elastic modulus of cubic crystals, (5) thermal conductivity, and (6) refractive index for transparent substances. The solid elements and alkali halides were the materials studied. It is concluded that the number of different properties can quantitively be described by a common group of parameters for the solid elements, and a wide variety of compounds.

Source record↗
DOE OSTI2020

Materials Data on NaH18C9I(NO)3 by Materials Project

(Na2C9H14(NO)3)2(C3NH6O)4(C3NH3O)2(H2)7(I)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 45358-43-8 molecule; two hydriodic acid molecules; four hydrogen molecules; one n,n-dimethylformamide molecule; one C3NH6O cluster; and one Na2C9H14(NO)3 cluster. In the C3NH6O cluster, there are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.46 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+0.33- site, C+0.33- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There are a spread of C–H bond distances ranging from 1.11–1.31 Å. In the third C+0.33- site, C+0.33- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. N3- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one C+0.33- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one C+0.33- and one H1+ atom. The H–H bond length is 0.92 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded in a single-bond geometry to one C+0.33- atom. In the Na2C9H14(NO)3 cluster, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. There are nine inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+0.33- site, C+0.33- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. In the third C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to one C+0.33- and one N3- atom. The C–C bond length is 1.56 Å. The C–N bond length is 1.32 Å. In the fourth C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.39 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.23 Å. In the sixth C+0.33- site, C+0.33- is bonded in a distorted trigonal planar geometry to one C+0.33-, one N3-, and two H1+ atoms. The C–N bond length is 1.44 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the seventh C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the eighth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.44 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.23 Å. In the ninth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.33- atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+0.33- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C+0.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C+0.33- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te(H6O5)2 by Materials Project

Rb2H10TeO9H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one Rb2H10TeO9 ribbon oriented in the (0, 1, 0) direction. In the Rb2H10TeO9 ribbon, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Rb–O bond lengths. There are ten 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 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 0.99 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 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 Rb1+ and one O2- atom. The H–O bond length is 1.00 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. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlB6H6(CCl3)2 by Materials Project

AlB2H6(CCl)2(BCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen chloroborane molecules and four AlB2H6(CCl)2 clusters. In each AlB2H6(CCl)2 cluster, Al3+ is bonded in a distorted trigonal pyramidal geometry to two C+3.50- and two Cl1- atoms. Both Al–C bond lengths are 1.95 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Al–Cl bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.83 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.83 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to one Al3+ and three H+0.67+ atoms to form corner-sharing CAlH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.50- site, C+3.50- is bonded to one Al3+ and three H+0.67+ atoms to form corner-sharing CAlH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Al3+ and one B1+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Al3+ and one B1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl8O25 by Materials Project

(Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH11SO10 by Materials Project

AlH11SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. 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 linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the eighth 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 (1.63 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 0.99 Å. In the tenth 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 eleventh 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 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2(B24C)3 by Materials Project

(VB4C)2(B)60B4C crystallizes in the orthorhombic P222 space group. The structure is one-dimensional and consists of one hundred and twenty boron molecules; two tetraborylmethane molecules; and four VB4C ribbons oriented in the (1, 0, 0) direction. In each VB4C ribbon, V3+ is bonded in a linear geometry to two equivalent C4- atoms. Both V–C bond lengths are 2.51 Å. There are two inequivalent B+0.08+ sites. In the first B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. In the second B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. C4- is bonded in a 4-coordinate geometry to two equivalent V3+ and four B+0.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2S3 by Materials Project

TlTl3S4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two thallium molecules; and one Tl3S4 sheet oriented in the (0, 0, 1) direction. In the Tl3S4 sheet, there are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a linear geometry to two S2- atoms. Both Tl–S bond lengths are 2.95 Å. In the second Tl3+ site, Tl3+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.09 Å. In the third Tl3+ site, Tl3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Tl3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Tl3+ and one S2- atom. The S–S bond length is 2.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa2Cl7 by Materials Project

InGa2Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four InGa2Cl7 clusters. In1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The In–Cl bond length is 3.18 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one In1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2Xe5F22 by Materials Project

BaSb2(XeF5)4XeF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two XeF2 clusters and one BaSb2(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 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaSb2(XeF5)4 framework, there are three 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. In the third 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 SbF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.79–3.08 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Ba and one Sb 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 distorted single-bond geometry to one Xe and one Ba atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo2Br9O by Materials Project

Rb5Mo2OBr9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Rb–O bond length is 2.67 Å. There are a spread of Rb–Br bond distances ranging from 3.49–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Rb–O bond length is 2.82 Å. There are a spread of Rb–Br bond distances ranging from 3.61–3.99 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.66–3.27 Å. In the second Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.58–2.65 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Rb1+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two Mo3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo3+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Mo3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiB20H24(C4N)2 by Materials Project

Ni(BH)12(B2H3)4(C4N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, eight diborane molecules, two nickel molecules, and four C4N clusters. In each C4N cluster, there are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.48 Å. In the fourth C4- site, C4- is bonded in a 3-coordinate geometry to three C4- atoms. N3- is bonded in a 3-coordinate geometry to three C4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMgNi by Materials Project

TbNiMg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TbNiMg sheets oriented in the (0, 1, 0) direction. Mg is bonded in a distorted single-bond geometry to one Ni atom. The Mg–Ni bond length is 2.81 Å. Tb is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are four shorter (2.81 Å) and two longer (2.93 Å) Tb–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to one Mg, six equivalent Tb, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-4H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the sixth Si4+ site, Si4+ is bonded to four equivalent C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the third C4- site, C4- is bonded to four equivalent Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the sixth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH20N2O6F5 by Materials Project

CrN2H20O6F5 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.01 Å. N3- is bonded to four H1+ atoms to form NH4 tetrahedra that share a cornercorner with one FH4 tetrahedra. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.50 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent H1+ atoms. In the second F1- site, F1- is bonded to four H1+ atoms to form distorted FH4 tetrahedra that share a cornercorner with one NH4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH15C3(SO4)3 by Materials Project

Sc2C3H21(SO4)6(CH3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen medicinal charcoal molecules and one Sc2C3H21(SO4)6 framework. In the Sc2C3H21(SO4)6 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.12 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.12 Å. In the third Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.11 Å) Sc–O bond lengths. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.76 Å. There are seven inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 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 one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuC8S4N4Cl by Materials Project

CuC8N4S4Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.35 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.34 Å. The C–N bond length is 1.19 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.58 Å. N3- is bonded in a distorted single-bond geometry to one C+2.50+ and one Cl1- atom. The N–Cl bond length is 2.62 Å. S2- is bonded in a distorted water-like geometry to one Cu1+ and one C+2.50+ atom. Cl1- is bonded in a square co-planar geometry to four equivalent N3- atoms.

36 MATERIALS SCIENCE↗