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DOE OSTI2020

Materials Data on HS3N by Materials Project

NHS3 is BCT5-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight 1003-75-4 molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. Both S–S bond lengths are 2.07 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O5 by Materials Project

Si2H2O5 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Si2H2O5 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPC3Cl5O by Materials Project

C3ClSbPOCl4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four allyl chloride molecules and four SbPOCl4 clusters. In each SbPOCl4 cluster, Sb2- is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Sb–O bond length is 2.09 Å. There are a spread of Sb–Cl bond distances ranging from 2.32–2.41 Å. P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.60 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sb2- and one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O5 by Materials Project

Si2H2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.81 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.64 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2I2O by Materials Project

As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuFe2Co2B by Materials Project

LuFe2Co2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Lu–Fe bond lengths are 2.89 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Lu–Fe bond lengths are 2.92 Å. There are six shorter (2.88 Å) and two longer (2.91 Å) Lu–Co bond lengths. There are four shorter (2.88 Å) and two longer (2.91 Å) Lu–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–B bond lengths are 2.07 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.42–2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu, two equivalent Fe, and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2NCl3 by Materials Project

B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3CSN(ClO)2 by Materials Project

CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O5F19 by Materials Project

(VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V2OF7 sheet oriented in the (0, 0, 1) direction and two VOF3 sheets oriented in the (0, 0, 1) direction. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.13 Å. There are a spread of V–F bond distances ranging from 1.77–2.05 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In each VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.36 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.65 Å) and one longer (2.06 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.81 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HS8N by Materials Project

NHS8 is beta Sn-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four octathiazonane molecules. N1- is bonded in a distorted trigonal planar geometry to one H1+ and two S atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.69 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are eight inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.06 Å. In the second S site, S is bonded in a distorted single-bond geometry to one N1- and one S atom. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SNCl by Materials Project

NSCl is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two NSCl clusters. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent N3+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 2.18 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 Si by Materials Project

Si is Clathrate-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.48 Å. In the twelfth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the fifteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(H3C)4 by Materials Project

Si(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight tetramethylsilane molecules. Si4+ is bonded in a tetrahedral geometry to four C4- atoms. All Si–C bond lengths are 1.89 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three equivalent H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12RuSN4(ClO)2 by Materials Project

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4HN3O10 by Materials Project

HgNO3Hg3N2HO7 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of eight nitrooxymercury molecules and four Hg3N2HO7 ribbons oriented in the (1, 0, 0) direction. In each Hg3N2HO7 ribbon, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr11(PtO6)3 by Materials Project

NaSr11(PtO6)3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.45 Å. There are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sr–O bond lengths. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. There are three inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.09 Å) Pt–O bond lengths. In the second Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.09 Å) Pt–O bond lengths. In the third Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. All Pt–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form distorted OSr5Pt octahedra that share corners with fifteen OSr5Pt octahedra, edges with four OSr5Pt octahedra, and faces with five ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2N7OF15 by Materials Project

(Th2F9)2N2(NF)6(N3OF3)2 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules, twelve monofluoroamine molecules, four N3OF3 clusters, and four Th2F9 clusters. In each N3OF3 cluster, N+1.29+ is bonded in a water-like geometry to one O2- and one F1- atom. The N–O bond length is 1.48 Å. The N–F bond length is 1.38 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N+1.29+ atoms. F1- is bonded in a single-bond geometry to one N+1.29+ atom. In each Th2F9 cluster, Th4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.15 Å) and three longer (2.40 Å) Th–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. The F–Th bond length is 2.15 Å. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Co2O by Materials Project

Zr6Co2O crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr6Co2O sheet oriented in the (0, 0, 1) direction. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Co and two equivalent O atoms. Both Zr–Co bond lengths are 2.73 Å. Both Zr–O bond lengths are 2.18 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.11 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.07 Å. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.62 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.58 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to four Zr atoms to form corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗